2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl 4-[[(2S,5S)-5-[[4-(aminomethyl)phenyl]carbamoylamino]-2-[(2S)-butan-2-yl]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;benzyl 4-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-[[4-[[[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]carbamoylamino]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;(4-isothiocyanatophenyl) thiocyanate

C174H268N32O33S6 — CID 165030164

About 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl 4-[[(2S,5S)-5-[[4-(aminomethyl)phenyl]carbamoylamino]-2-[(2S)-butan-2-yl]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;benzyl 4-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-[[4-[[[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]carbamoylamino]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;(4-isothiocyanatophenyl) thiocyanate

2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl 4-[[(2S,5S)-5-[[4-(aminomethyl)phenyl]carbamoylamino]-2-[(2S)-butan-2-yl]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;benzyl 4-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-[[4-[[[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]carbamoylamino]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;(4-isothiocyanatophenyl) thiocyanate (PubChem CID 165030164) has the molecular formula C174H268N32O33S6 and a molecular weight of 3528.65 g/mol. Its IUPAC name is 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl 4-[[(2S,5S)-5-[[4-(aminomethyl)phenyl]carbamoylamino]-2-[(2S)-butan-2-yl]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;benzyl 4-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-[[4-[[[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]carbamoylamino]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;(4-isothiocyanatophenyl) thiocyanate.

Molecular Properties

• Compound Name: 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl 4-[[(2S,5S)-5-[[4-(aminomethyl)phenyl]carbamoylamino]-2-[(2S)-butan-2-yl]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;benzyl 4-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-[[4-[[[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]carbamoylamino]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;(4-isothiocyanatophenyl) thiocyanate
• PubChem CID: 165030164
• Molecular Formula: C174H268N32O33S6
• Molecular Weight: 3528.65 g/mol
• Exact Mass: 3525.86
• IUPAC Name: 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl 4-[[(2S,5S)-5-[[4-(aminomethyl)phenyl]carbamoylamino]-2-[(2S)-butan-2-yl]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;benzyl 4-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-[[4-[[[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]carbamoylamino]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;(4-isothiocyanatophenyl) thiocyanate
• SMILES: CC[C@H](C)[C@H](CC(=O)[C@H](CCSC)NC(=O)Nc1ccc(CN)cc1)C(=O)NCCCC(=O)OCc1ccccc1.CC[C@H](C)[C@H](CC(=O)[C@H](CCSC)NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)NCCN.CC[C@H](C)[C@H](CC(=O)[C@H](CCSC)NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(C)=O)CCN(CC(C)=O)CCN(CC(=O)OC(C)(C)C)CC2)cc1)C(=O)NCCCC(=O)OCc1ccccc1.CC[C@H](C)[C@H](CC(=O)[C@H](CCSC)NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(C)=O)CCN(CC(C)=O)CCN(CC(=O)OC(C)(C)C)CC2)cc1)C(=O)NCCN.N#CSc1ccc(N=C=S)cc1
• InChI: InChI=1S/C53H82N8O10S.C44H75N9O8S.C38H63N9O10S.C31H44N4O5S.C8H4N2S2/c1-9-39(2)45(51(68)54-22-13-16-49(66)70-38-43-14-11-10-12-15-43)32-47(64)46(21-31-72-8)57-52(69)56-44-19-17-42(18-20-44)33-55-48(65)36-60-27-25-58(34-40(3)62)23-24-59(35-41(4)63)26-29-61(30-28-60)37-50(67)71-53(5,6)7;1-9-32(2)37(42(59)46-16-15-45)26-39(56)38(14-25-62-8)49-43(60)48-36-12-10-35(11-13-36)27-47-40(57)30-52-21-19-50(28-33(3)54)17-18-51(29-34(4)55)20-23-53(24-22-52)31-41(58)61-44(5,6)7;1-4-27(2)30(37(56)40-11-10-39)21-32(48)31(9-20-58-3)43-38(57)42-29-7-5-28(6-8-29)22-41-33(49)23-44-12-14-45(24-34(50)51)16-18-47(26-36(54)55)19-17-46(15-13-44)25-35(52)53;1-4-22(2)26(30(38)33-17-8-11-29(37)40-21-24-9-6-5-7-10-24)19-28(36)27(16-18-41-3)35-31(39)34-25-14-12-23(20-32)13-15-25;9-5-12-8-3-1-7(2-4-8)10-6-11/h10-12,14-15,17-20,39,45-46H,9,13,16,21-38H2,1-8H3,(H,54,68)(H,55,65)(H2,56,57,69);10-13,32,37-38H,9,14-31,45H2,1-8H3,(H,46,59)(H,47,57)(H2,48,49,60);5-8,27,30-31H,4,9-26,39H2,1-3H3,(H,40,56)(H,41,49)(H,50,51)(H,52,53)(H,54,55)(H2,42,43,57);5-7,9-10,12-15,22,26-27H,4,8,11,16-21,32H2,1-3H3,(H,33,38)(H2,34,35,39);1-4H/t39-,45-,46-;32-,37-,38-;27-,30-,31-;22-,26-,27-;/m0000./s1
• InChIKey: MNGIUVMFMZRLDN-AQJAJBRMSA-N
• XLogP: 13.89
• TPSA: 874.97 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 53
• Rotatable Bonds: 93
• Heavy Atoms: 245
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3528.65
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl 4-[[(2S,5S)-5-[[4-(aminomethyl)phenyl]carbamoylamino]-2-[(2S)-butan-2-yl]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;benzyl 4-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-[[4-[[[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]carbamoylamino]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;(4-isothiocyanatophenyl) thiocyanate?

The IUPAC name of 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl 4-[[(2S,5S)-5-[[4-(aminomethyl)phenyl]carbamoylamino]-2-[(2S)-butan-2-yl]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;benzyl 4-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-[[4-[[[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]carbamoylamino]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;(4-isothiocyanatophenyl) thiocyanate (CID 165030164) is 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl 4-[[(2S,5S)-5-[[4-(aminomethyl)phenyl]carbamoylamino]-2-[(2S)-butan-2-yl]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;benzyl 4-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-[[4-[[[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]carbamoylamino]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;(4-isothiocyanatophenyl) thiocyanate.

What is the SMILES notation for 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl 4-[[(2S,5S)-5-[[4-(aminomethyl)phenyl]carbamoylamino]-2-[(2S)-butan-2-yl]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;benzyl 4-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-[[4-[[[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]carbamoylamino]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;(4-isothiocyanatophenyl) thiocyanate?

The canonical SMILES for 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl 4-[[(2S,5S)-5-[[4-(aminomethyl)phenyl]carbamoylamino]-2-[(2S)-butan-2-yl]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;benzyl 4-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-[[4-[[[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]carbamoylamino]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;(4-isothiocyanatophenyl) thiocyanate is CC[C@H](C)[C@H](CC(=O)[C@H](CCSC)NC(=O)Nc1ccc(CN)cc1)C(=O)NCCCC(=O)OCc1ccccc1.CC[C@H](C)[C@H](CC(=O)[C@H](CCSC)NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)NCCN.CC[C@H](C)[C@H](CC(=O)[C@H](CCSC)NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(C)=O)CCN(CC(C)=O)CCN(CC(=O)OC(C)(C)C)CC2)cc1)C(=O)NCCCC(=O)OCc1ccccc1.CC[C@H](C)[C@H](CC(=O)[C@H](CCSC)NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(C)=O)CCN(CC(C)=O)CCN(CC(=O)OC(C)(C)C)CC2)cc1)C(=O)NCCN.N#CSc1ccc(N=C=S)cc1.

What is the InChIKey of 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl 4-[[(2S,5S)-5-[[4-(aminomethyl)phenyl]carbamoylamino]-2-[(2S)-butan-2-yl]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;benzyl 4-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-[[4-[[[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]carbamoylamino]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;(4-isothiocyanatophenyl) thiocyanate?

The InChIKey is MNGIUVMFMZRLDN-AQJAJBRMSA-N. The full InChI is InChI=1S/C53H82N8O10S.C44H75N9O8S.C38H63N9O10S.C31H44N4O5S.C8H4N2S2/c1-9-39(2)45(51(68)54-22-13-16-49(66)70-38-43-14-11-10-12-15-43)32-47(64)46(21-31-72-8)57-52(69)56-44-19-17-42(18-20-44)33-55-48(65)36-60-27-25-58(34-40(3)62)23-24-59(35-41(4)63)26-29-61(30-28-60)37-50(67)71-53(5,6)7;1-9-32(2)37(42(59)46-16-15-45)26-39(56)38(14-25-62-8)49-43(60)48-36-12-10-35(11-13-36)27-47-40(57)30-52-21-19-50(28-33(3)54)17-18-51(29-34(4)55)20-23-53(24-22-52)31-41(58)61-44(5,6)7;1-4-27(2)30(37(56)40-11-10-39)21-32(48)31(9-20-58-3)43-38(57)42-29-7-5-28(6-8-29)22-41-33(49)23-44-12-14-45(24-34(50)51)16-18-47(26-36(54)55)19-17-46(15-13-44)25-35(52)53;1-4-22(2)26(30(38)33-17-8-11-29(37)40-21-24-9-6-5-7-10-24)19-28(36)27(16-18-41-3)35-31(39)34-25-14-12-23(20-32)13-15-25;9-5-12-8-3-1-7(2-4-8)10-6-11/h10-12,14-15,17-20,39,45-46H,9,13,16,21-38H2,1-8H3,(H,54,68)(H,55,65)(H2,56,57,69);10-13,32,37-38H,9,14-31,45H2,1-8H3,(H,46,59)(H,47,57)(H2,48,49,60);5-8,27,30-31H,4,9-26,39H2,1-3H3,(H,40,56)(H,41,49)(H,50,51)(H,52,53)(H,54,55)(H2,42,43,57);5-7,9-10,12-15,22,26-27H,4,8,11,16-21,32H2,1-3H3,(H,33,38)(H2,34,35,39);1-4H/t39-,45-,46-;32-,37-,38-;27-,30-,31-;22-,26-,27-;/m0000./s1.

What are the key properties of 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl 4-[[(2S,5S)-5-[[4-(aminomethyl)phenyl]carbamoylamino]-2-[(2S)-butan-2-yl]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;benzyl 4-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-[[4-[[[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]carbamoylamino]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;(4-isothiocyanatophenyl) thiocyanate?

2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl 4-[[(2S,5S)-5-[[4-(aminomethyl)phenyl]carbamoylamino]-2-[(2S)-butan-2-yl]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;benzyl 4-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-[[4-[[[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]carbamoylamino]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;(4-isothiocyanatophenyl) thiocyanate has a molecular weight of 3528.65 g/mol, XLogP of 13.89, 93 rotatable bonds, 21 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;benzyl 4-[[(2S,5S)-5-[[4-(aminomethyl)phenyl]carbamoylamino]-2-[(2S)-butan-2-yl]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;benzyl 4-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-[[4-[[[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]carbamoylamino]-7-methylsulfanyl-4-oxoheptanoyl]amino]butanoate;tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;(4-isothiocyanatophenyl) thiocyanate is sourced from PubChem (CID 165030164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).