3-[2-[(1E,3E,5E,7E)-7-[3-[3-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-20-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6-(carboxymethyl)-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-15-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate — IUPAC name, SMILES, InChIKey & properties

Name: 3-[2-[(1E,3E,5E,7E)-7-[3-[3-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-20-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6-(carboxymethyl)-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-15-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[2-[(1E,3E,5E,7E)-7-[3-[3-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-20-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6-(carboxymethyl)-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-15-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate

3-[2-[(1E,3E,5E,7E)-7-[3-[3-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-20-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6-(carboxymethyl)-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-15-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate (PubChem CID 169292084) has the molecular formula C76H89N13O16S2 and a molecular weight of 1504.76 g/mol. Its IUPAC name is 3-[2-[(1E,3E,5E,7E)-7-[3-[3-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-20-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6-(carboxymethyl)-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-15-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate.

Molecular Properties

Compound Name	3-[2-[(1E,3E,5E,7E)-7-[3-[3-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-20-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6-(carboxymethyl)-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-15-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate
PubChem CID	169292084
Molecular Formula	C76H89N13O16S2
Molecular Weight	1504.76 g/mol
Exact Mass	1503.60
IUPAC Name	3-[2-[(1E,3E,5E,7E)-7-[3-[3-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-20-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6-(carboxymethyl)-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-15-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate
SMILES	[H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](NC(=O)CCN2/C(=C/C=C/C=C/C=C/C3=[N+](CCC(=O)[O-])c4ccc5ccccc5c4C3(C)C)C(C)(C)c3c2ccc2ccccc32)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)C2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O
InChI	InChI=1S/C76H89N13O16S2/c1-75(2)59(22-8-6-5-7-9-23-60-76(3,4)66-49-19-13-11-17-46(49)27-31-57(66)88(60)37-33-63(94)95)87(56-30-26-45-16-10-12-18-48(45)65(56)75)36-32-61(92)82-54-42-106-107-43-55(70(101)84-52(73(104)105)38-44-24-28-47(91)29-25-44)86-71(102)58-21-15-35-89(58)72(103)53(41-90)85-69(100)51(39-64(96)97)83-68(99)50(20-14-34-79-74(77)78)81-62(93)40-80-67(54)98/h5-13,16-19,22-31,50-55,58,90H,14-15,20-21,32-43H2,1-4H3,(H14-,77,78,79,80,81,82,83,84,85,86,91,92,93,94,95,96,97,98,99,100,101,102,104,105)/t50-,51-,52-,53-,54+,55-,58?/m0/s1
InChIKey	KKHHFRHOXSKPJN-DHIQLZEGSA-N
XLogP	2.42
TPSA	447.35 Å²
H-Bond Donors	14
H-Bond Acceptors	18
Rotatable Bonds	23
Heavy Atoms	107
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1504.76
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[2-[(1E,3E,5E,7E)-7-[3-[3-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-20-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6-(carboxymethyl)-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-15-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1E,3E,5E,7E)-7-[3-[3-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-20-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6-(carboxymethyl)-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-15-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate?

The IUPAC name of 3-[2-[(1E,3E,5E,7E)-7-[3-[3-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-20-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6-(carboxymethyl)-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-15-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate (CID 169292084) is 3-[2-[(1E,3E,5E,7E)-7-[3-[3-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-20-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6-(carboxymethyl)-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-15-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate.

What is the SMILES notation for 3-[2-[(1E,3E,5E,7E)-7-[3-[3-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-20-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6-(carboxymethyl)-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-15-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate?

The canonical SMILES for 3-[2-[(1E,3E,5E,7E)-7-[3-[3-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-20-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6-(carboxymethyl)-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-15-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate is [H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](NC(=O)CCN2/C(=C/C=C/C=C/C=C/C3=[N+](CCC(=O)[O-])c4ccc5ccccc5c4C3(C)C)C(C)(C)c3c2ccc2ccccc32)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)C2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of 3-[2-[(1E,3E,5E,7E)-7-[3-[3-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-20-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6-(carboxymethyl)-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-15-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate?

The InChIKey is KKHHFRHOXSKPJN-DHIQLZEGSA-N. The full InChI is InChI=1S/C76H89N13O16S2/c1-75(2)59(22-8-6-5-7-9-23-60-76(3,4)66-49-19-13-11-17-46(49)27-31-57(66)88(60)37-33-63(94)95)87(56-30-26-45-16-10-12-18-48(45)65(56)75)36-32-61(92)82-54-42-106-107-43-55(70(101)84-52(73(104)105)38-44-24-28-47(91)29-25-44)86-71(102)58-21-15-35-89(58)72(103)53(41-90)85-69(100)51(39-64(96)97)83-68(99)50(20-14-34-79-74(77)78)81-62(93)40-80-67(54)98/h5-13,16-19,22-31,50-55,58,90H,14-15,20-21,32-43H2,1-4H3,(H14-,77,78,79,80,81,82,83,84,85,86,91,92,93,94,95,96,97,98,99,100,101,102,104,105)/t50-,51-,52-,53-,54+,55-,58?/m0/s1.

What are the key properties of 3-[2-[(1E,3E,5E,7E)-7-[3-[3-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-20-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6-(carboxymethyl)-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-15-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate?

Where does this data come from?

All data for 3-[2-[(1E,3E,5E,7E)-7-[3-[3-[[(3S,6S,9S,15S,20R)-9-(3-carbamimidamidopropyl)-20-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-6-(carboxymethyl)-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-15-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate is sourced from PubChem (CID 169292084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).