2-[[3-[4-[[5-[[(2S)-2,6-bis[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]hexanoyl]amino]-6-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

C96H130N22O34S3 — CID 59029644

About 2-[[3-[4-[[5-[[(2S)-2,6-bis[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]hexanoyl]amino]-6-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

2-[[3-[4-[[5-[[(2S)-2,6-bis[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]hexanoyl]amino]-6-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 59029644) has the molecular formula C96H130N22O34S3 and a molecular weight of 2232.42 g/mol. Its IUPAC name is 2-[[3-[4-[[5-[[(2S)-2,6-bis[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]hexanoyl]amino]-6-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[4-[[5-[[(2S)-2,6-bis[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]hexanoyl]amino]-6-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• PubChem CID: 59029644
• Molecular Formula: C96H130N22O34S3
• Molecular Weight: 2232.42 g/mol
• Exact Mass: 2230.83
• IUPAC Name: 2-[[3-[4-[[5-[[(2S)-2,6-bis[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]hexanoyl]amino]-6-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• SMILES: CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCCCNC(=S)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)NC(=O)[C@H](CCCCNC(=S)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)NC(=S)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1
• InChI: InChI=1S/C96H130N22O34S3/c1-97-90(149)74(36-65-38-98-57-102-65)108-93(152)73(35-61-37-101-70-9-3-2-8-69(61)70)107-91(150)71(10-4-6-24-99-94(153)103-62-18-12-58(13-19-62)32-66(116(51-84(137)138)52-85(139)140)39-110(42-75(119)120)26-29-113(45-78(125)126)46-79(127)128)106-92(151)72(109-96(155)105-64-22-16-60(17-23-64)34-68(118(55-88(145)146)56-89(147)148)41-112(44-77(123)124)28-31-115(49-82(133)134)50-83(135)136)11-5-7-25-100-95(154)104-63-20-14-59(15-21-63)33-67(117(53-86(141)142)54-87(143)144)40-111(43-76(121)122)27-30-114(47-80(129)130)48-81(131)132/h2-3,8-9,12-23,37-38,57,66-68,71-74,101H,4-7,10-11,24-36,39-56H2,1H3,(H,97,149)(H,98,102)(H,106,151)(H,107,150)(H,108,152)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H2,99,103,153)(H2,100,104,154)(H2,105,109,155)/t66?,67?,68?,71?,72-,73-,74-/m0/s1
• InChIKey: JYSNRJYVKWLHJI-QXJVGKOFSA-N
• XLogP: -2.73
• TPSA: 821.71 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 32
• Rotatable Bonds: 79
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2232.42
LogP ≤ 5	-2.73
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[[5-[[(2S)-2,6-bis[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]hexanoyl]amino]-6-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[[3-[4-[[5-[[(2S)-2,6-bis[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]hexanoyl]amino]-6-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 59029644) is 2-[[3-[4-[[5-[[(2S)-2,6-bis[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]hexanoyl]amino]-6-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[[3-[4-[[5-[[(2S)-2,6-bis[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]hexanoyl]amino]-6-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[[3-[4-[[5-[[(2S)-2,6-bis[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]hexanoyl]amino]-6-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCCCNC(=S)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)NC(=O)[C@H](CCCCNC(=S)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)NC(=S)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1.

What is the InChIKey of 2-[[3-[4-[[5-[[(2S)-2,6-bis[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]hexanoyl]amino]-6-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The InChIKey is JYSNRJYVKWLHJI-QXJVGKOFSA-N. The full InChI is InChI=1S/C96H130N22O34S3/c1-97-90(149)74(36-65-38-98-57-102-65)108-93(152)73(35-61-37-101-70-9-3-2-8-69(61)70)107-91(150)71(10-4-6-24-99-94(153)103-62-18-12-58(13-19-62)32-66(116(51-84(137)138)52-85(139)140)39-110(42-75(119)120)26-29-113(45-78(125)126)46-79(127)128)106-92(151)72(109-96(155)105-64-22-16-60(17-23-64)34-68(118(55-88(145)146)56-89(147)148)41-112(44-77(123)124)28-31-115(49-82(133)134)50-83(135)136)11-5-7-25-100-95(154)104-63-20-14-59(15-21-63)33-67(117(53-86(141)142)54-87(143)144)40-111(43-76(121)122)27-30-114(47-80(129)130)48-81(131)132/h2-3,8-9,12-23,37-38,57,66-68,71-74,101H,4-7,10-11,24-36,39-56H2,1H3,(H,97,149)(H,98,102)(H,106,151)(H,107,150)(H,108,152)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H2,99,103,153)(H2,100,104,154)(H2,105,109,155)/t66?,67?,68?,71?,72-,73-,74-/m0/s1.

What are the key properties of 2-[[3-[4-[[5-[[(2S)-2,6-bis[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]hexanoyl]amino]-6-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

2-[[3-[4-[[5-[[(2S)-2,6-bis[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]hexanoyl]amino]-6-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 2232.42 g/mol, XLogP of -2.73, 79 rotatable bonds, 27 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-[[5-[[(2S)-2,6-bis[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]hexanoyl]amino]-6-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 59029644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).