2-[4-[2-[[2-[[(7R,12S)-17-[(2R)-5-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[2-[[(2S)-1-[[1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C85H133N19O20S — CID 147389813

About 2-[4-[2-[[2-[[(7R,12S)-17-[(2R)-5-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[2-[[(2S)-1-[[1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[2-[[(7R,12S)-17-[(2R)-5-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[2-[[(2S)-1-[[1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 147389813) has the molecular formula C85H133N19O20S and a molecular weight of 1773.18 g/mol. Its IUPAC name is 2-[4-[2-[[2-[[(7R,12S)-17-[(2R)-5-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[2-[[(2S)-1-[[1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[2-[[(7R,12S)-17-[(2R)-5-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[2-[[(2S)-1-[[1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 147389813
• Molecular Formula: C85H133N19O20S
• Molecular Weight: 1773.18 g/mol
• Exact Mass: 1771.97
• IUPAC Name: 2-[4-[2-[[2-[[(7R,12S)-17-[(2R)-5-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[2-[[(2S)-1-[[1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CSCC[C@H](NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)C(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)CC[C@@H](C)C1CCC2C3C(O)CC4CC(NC(=O)CNC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)CCC4(C)C3C[C@H](O)C21C)C(C)C)C(N)=O
• InChI: InChI=1S/C85H133N19O20S/c1-47(2)32-62(81(122)97-60(77(87)118)21-31-125-9)98-82(123)64(36-54-39-88-46-92-54)96-70(110)41-91-83(124)76(48(3)4)100-78(119)50(6)93-80(121)63(33-51-38-89-59-13-11-10-12-55(51)59)99-79(120)61(17-18-67(86)107)95-68(108)19-14-49(5)56-15-16-57-75-58(37-66(106)85(56,57)8)84(7)22-20-53(34-52(84)35-65(75)105)94-69(109)40-90-71(111)42-101-23-25-102(43-72(112)113)27-29-104(45-74(116)117)30-28-103(26-24-101)44-73(114)115/h10-13,38-39,46-50,52-53,56-58,60-66,75-76,89,105-106H,14-37,40-45H2,1-9H3,(H2,86,107)(H2,87,118)(H,88,92)(H,90,111)(H,91,124)(H,93,121)(H,94,109)(H,95,108)(H,96,110)(H,97,122)(H,98,123)(H,99,120)(H,100,119)(H,112,113)(H,114,115)(H,116,117)/t49-,50?,52?,53?,56?,57?,58?,60+,61?,62?,63+,64+,65?,66+,75?,76+,84?,85?/m1/s1
• InChIKey: DMQITQFXYXFGRE-JWKBIHFUSA-N
• XLogP: -1.49
• TPSA: 586.97 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 44
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1773.18
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-[[(7R,12S)-17-[(2R)-5-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[2-[[(2S)-1-[[1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[2-[[(7R,12S)-17-[(2R)-5-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[2-[[(2S)-1-[[1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 147389813) is 2-[4-[2-[[2-[[(7R,12S)-17-[(2R)-5-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[2-[[(2S)-1-[[1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[2-[[(7R,12S)-17-[(2R)-5-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[2-[[(2S)-1-[[1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[2-[[(7R,12S)-17-[(2R)-5-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[2-[[(2S)-1-[[1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CSCC[C@H](NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)C(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)CC[C@@H](C)C1CCC2C3C(O)CC4CC(NC(=O)CNC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)CCC4(C)C3C[C@H](O)C21C)C(C)C)C(N)=O.

What is the InChIKey of 2-[4-[2-[[2-[[(7R,12S)-17-[(2R)-5-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[2-[[(2S)-1-[[1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is DMQITQFXYXFGRE-JWKBIHFUSA-N. The full InChI is InChI=1S/C85H133N19O20S/c1-47(2)32-62(81(122)97-60(77(87)118)21-31-125-9)98-82(123)64(36-54-39-88-46-92-54)96-70(110)41-91-83(124)76(48(3)4)100-78(119)50(6)93-80(121)63(33-51-38-89-59-13-11-10-12-55(51)59)99-79(120)61(17-18-67(86)107)95-68(108)19-14-49(5)56-15-16-57-75-58(37-66(106)85(56,57)8)84(7)22-20-53(34-52(84)35-65(75)105)94-69(109)40-90-71(111)42-101-23-25-102(43-72(112)113)27-29-104(45-74(116)117)30-28-103(26-24-101)44-73(114)115/h10-13,38-39,46-50,52-53,56-58,60-66,75-76,89,105-106H,14-37,40-45H2,1-9H3,(H2,86,107)(H2,87,118)(H,88,92)(H,90,111)(H,91,124)(H,93,121)(H,94,109)(H,95,108)(H,96,110)(H,97,122)(H,98,123)(H,99,120)(H,100,119)(H,112,113)(H,114,115)(H,116,117)/t49-,50?,52?,53?,56?,57?,58?,60+,61?,62?,63+,64+,65?,66+,75?,76+,84?,85?/m1/s1.

What are the key properties of 2-[4-[2-[[2-[[(7R,12S)-17-[(2R)-5-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[2-[[(2S)-1-[[1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[2-[[(7R,12S)-17-[(2R)-5-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[2-[[(2S)-1-[[1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1773.18 g/mol, XLogP of -1.49, 44 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[2-[[(7R,12S)-17-[(2R)-5-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[2-[[(2S)-1-[[1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 147389813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).