(2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;bis((2S)-10-[[(2S,5R)-5-benzyl-6-[[(2S)-3-[[3-carboxy-1-[(1-carboxy-2-methylsulfanylethenyl)-methylamino]-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid);bis(oxo(99Tc)technetium-99)

C143H189N21O53S3Tc2 — CID 162301536

About (2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;bis((2S)-10-[[(2S,5R)-5-benzyl-6-[[(2S)-3-[[3-carboxy-1-[(1-carboxy-2-methylsulfanylethenyl)-methylamino]-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid);bis(oxo(99Tc)technetium-99)

(2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;bis((2S)-10-[[(2S,5R)-5-benzyl-6-[[(2S)-3-[[3-carboxy-1-[(1-carboxy-2-methylsulfanylethenyl)-methylamino]-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid);bis(oxo(99Tc)technetium-99) (PubChem CID 162301536) has the molecular formula C143H189N21O53S3Tc2 and a molecular weight of 3344.19 g/mol. Its IUPAC name is (2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;bis((2S)-10-[[(2S,5R)-5-benzyl-6-[[(2S)-3-[[3-carboxy-1-[(1-carboxy-2-methylsulfanylethenyl)-methylamino]-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid);bis(oxo(99Tc)technetium-99).

Molecular Properties

• Compound Name: (2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;bis((2S)-10-[[(2S,5R)-5-benzyl-6-[[(2S)-3-[[3-carboxy-1-[(1-carboxy-2-methylsulfanylethenyl)-methylamino]-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid);bis(oxo(99Tc)technetium-99)
• PubChem CID: 162301536
• Molecular Formula: C143H189N21O53S3Tc2
• Molecular Weight: 3344.19 g/mol
• Exact Mass: 3342.00
• IUPAC Name: (2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;bis((2S)-10-[[(2S,5R)-5-benzyl-6-[[(2S)-3-[[3-carboxy-1-[(1-carboxy-2-methylsulfanylethenyl)-methylamino]-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid);bis(oxo(99Tc)technetium-99)
• SMILES: CN[C@@H](CNC(=O)C(CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)N(C)C(CC(=O)O)C(=O)N(C)C(=CSC)C(=O)O.CN[C@@H](CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)N(C)C(CC(=O)O)C(=O)N(C)C(=CSC)C(=O)O.N[C@@H](CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O.O=[99Tc].O=[99Tc]
• InChI: InChI=1S/2C49H65N7O17S.C45H59N7O17S.2O.2Tc/c2*1-50-36(45(66)55(2)37(26-43(63)64)46(67)56(3)38(28-74-4)48(70)71)27-51-44(65)32(23-30-13-7-5-8-14-30)25-39(59)35(24-31-15-9-6-10-16-31)52-40(60)18-12-11-17-33(58)19-20-34(47(68)69)53-49(72)54-41(73-29-57)21-22-42(61)62;46-30(41(62)49-33(22-39(59)60)42(63)50-34(24-70)44(66)67)23-47-40(61)28(19-26-9-3-1-4-10-26)21-35(55)32(20-27-11-5-2-6-12-27)48-36(56)14-8-7-13-29(54)15-16-31(43(64)65)51-45(68)52-37(69-25-53)17-18-38(57)58;;;;/h2*5-10,13-16,28-29,32,34-37,41,50H,11-12,17-27H2,1-4H3,(H,51,65)(H,52,60)(H,61,62)(H,63,64)(H,68,69)(H,70,71)(H2,53,54,72);1-6,9-12,25,28,30-34,37,70H,7-8,13-24,46H2,(H,47,61)(H,48,56)(H,49,62)(H,50,63)(H,57,58)(H,59,60)(H,64,65)(H,66,67)(H2,51,52,68);;;;/t32?,34-,35-,36-,37?,41+;32-,34+,35+,36+,37?,41-;28-,30+,31+,32+,33+,34+,37-;;;;/m011..../s1/i;;;;;2*1+1
• InChIKey: JTVMGPOLWRPJFJ-DQZFSROSSA-N
• XLogP: 1.84
• TPSA: 1150.57 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 47
• Rotatable Bonds: 107
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3344.19
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;bis((2S)-10-[[(2S,5R)-5-benzyl-6-[[(2S)-3-[[3-carboxy-1-[(1-carboxy-2-methylsulfanylethenyl)-methylamino]-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid);bis(oxo(99Tc)technetium-99)?

The IUPAC name of (2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;bis((2S)-10-[[(2S,5R)-5-benzyl-6-[[(2S)-3-[[3-carboxy-1-[(1-carboxy-2-methylsulfanylethenyl)-methylamino]-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid);bis(oxo(99Tc)technetium-99) (CID 162301536) is (2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;bis((2S)-10-[[(2S,5R)-5-benzyl-6-[[(2S)-3-[[3-carboxy-1-[(1-carboxy-2-methylsulfanylethenyl)-methylamino]-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid);bis(oxo(99Tc)technetium-99).

What is the SMILES notation for (2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;bis((2S)-10-[[(2S,5R)-5-benzyl-6-[[(2S)-3-[[3-carboxy-1-[(1-carboxy-2-methylsulfanylethenyl)-methylamino]-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid);bis(oxo(99Tc)technetium-99)?

The canonical SMILES for (2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;bis((2S)-10-[[(2S,5R)-5-benzyl-6-[[(2S)-3-[[3-carboxy-1-[(1-carboxy-2-methylsulfanylethenyl)-methylamino]-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid);bis(oxo(99Tc)technetium-99) is CN[C@@H](CNC(=O)C(CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)N(C)C(CC(=O)O)C(=O)N(C)C(=CSC)C(=O)O.CN[C@@H](CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)N(C)C(CC(=O)O)C(=O)N(C)C(=CSC)C(=O)O.N[C@@H](CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O.O=[99Tc].O=[99Tc].

What is the InChIKey of (2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;bis((2S)-10-[[(2S,5R)-5-benzyl-6-[[(2S)-3-[[3-carboxy-1-[(1-carboxy-2-methylsulfanylethenyl)-methylamino]-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid);bis(oxo(99Tc)technetium-99)?

The InChIKey is JTVMGPOLWRPJFJ-DQZFSROSSA-N. The full InChI is InChI=1S/2C49H65N7O17S.C45H59N7O17S.2O.2Tc/c2*1-50-36(45(66)55(2)37(26-43(63)64)46(67)56(3)38(28-74-4)48(70)71)27-51-44(65)32(23-30-13-7-5-8-14-30)25-39(59)35(24-31-15-9-6-10-16-31)52-40(60)18-12-11-17-33(58)19-20-34(47(68)69)53-49(72)54-41(73-29-57)21-22-42(61)62;46-30(41(62)49-33(22-39(59)60)42(63)50-34(24-70)44(66)67)23-47-40(61)28(19-26-9-3-1-4-10-26)21-35(55)32(20-27-11-5-2-6-12-27)48-36(56)14-8-7-13-29(54)15-16-31(43(64)65)51-45(68)52-37(69-25-53)17-18-38(57)58;;;;/h2*5-10,13-16,28-29,32,34-37,41,50H,11-12,17-27H2,1-4H3,(H,51,65)(H,52,60)(H,61,62)(H,63,64)(H,68,69)(H,70,71)(H2,53,54,72);1-6,9-12,25,28,30-34,37,70H,7-8,13-24,46H2,(H,47,61)(H,48,56)(H,49,62)(H,50,63)(H,57,58)(H,59,60)(H,64,65)(H,66,67)(H2,51,52,68);;;;/t32?,34-,35-,36-,37?,41+;32-,34+,35+,36+,37?,41-;28-,30+,31+,32+,33+,34+,37-;;;;/m011..../s1/i;;;;;2*1+1.

What are the key properties of (2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;bis((2S)-10-[[(2S,5R)-5-benzyl-6-[[(2S)-3-[[3-carboxy-1-[(1-carboxy-2-methylsulfanylethenyl)-methylamino]-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid);bis(oxo(99Tc)technetium-99)?

(2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;bis((2S)-10-[[(2S,5R)-5-benzyl-6-[[(2S)-3-[[3-carboxy-1-[(1-carboxy-2-methylsulfanylethenyl)-methylamino]-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid);bis(oxo(99Tc)technetium-99) has a molecular weight of 3344.19 g/mol, XLogP of 1.84, 107 rotatable bonds, 30 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;bis((2S)-10-[[(2S,5R)-5-benzyl-6-[[(2S)-3-[[3-carboxy-1-[(1-carboxy-2-methylsulfanylethenyl)-methylamino]-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid);bis(oxo(99Tc)technetium-99) is sourced from PubChem (CID 162301536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).