(2S)-14-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-1-(1H-imidazol-5-yl)-3-oxohexan-2-yl]amino]-2-(ethylcarbamoylamino)-5,14-dioxotetradecanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-14-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-1-(1H-imidazol-5-yl)-3-oxohexan-2-yl]amino]-2-(ethylcarbamoylamino)-5,14-dioxotetradecanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-14-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-1-(1H-imidazol-5-yl)-3-oxohexan-2-yl]amino]-2-(ethylcarbamoylamino)-5,14-dioxotetradecanoic acid

(2S)-14-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-1-(1H-imidazol-5-yl)-3-oxohexan-2-yl]amino]-2-(ethylcarbamoylamino)-5,14-dioxotetradecanoic acid (PubChem CID 159263555) has the molecular formula C71H94N7O15S2+ and a molecular weight of 1349.70 g/mol. Its IUPAC name is (2S)-14-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-1-(1H-imidazol-5-yl)-3-oxohexan-2-yl]amino]-2-(ethylcarbamoylamino)-5,14-dioxotetradecanoic acid.

Molecular Properties

Compound Name	(2S)-14-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-1-(1H-imidazol-5-yl)-3-oxohexan-2-yl]amino]-2-(ethylcarbamoylamino)-5,14-dioxotetradecanoic acid
PubChem CID	159263555
Molecular Formula	C71H94N7O15S2+
Molecular Weight	1349.70 g/mol
Exact Mass	1348.62
IUPAC Name	(2S)-14-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-1-(1H-imidazol-5-yl)-3-oxohexan-2-yl]amino]-2-(ethylcarbamoylamino)-5,14-dioxotetradecanoic acid
SMILES	CCNC(=O)N[C@@H](CCC(=O)CCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](Cc1ccc(OC2=C(/C=C/C3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC/C2=C\C=C2\N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)cc1)C(=O)O)C(=O)O
InChI	InChI=1S/C71H93N7O15S2/c1-6-73-69(86)76-58(68(84)85)37-34-54(79)24-11-9-7-8-10-12-29-65(81)75-59(46-53-47-72-48-74-53)62(80)45-52(67(82)83)44-49-30-35-55(36-31-49)93-66-50(32-38-63-70(2,3)56-25-13-15-27-60(56)77(63)40-17-19-42-94(87,88)89)22-21-23-51(66)33-39-64-71(4,5)57-26-14-16-28-61(57)78(64)41-18-20-43-95(90,91)92/h13-16,25-28,30-33,35-36,38-39,47-48,52,58-59H,6-12,17-24,29,34,37,40-46H2,1-5H3,(H7-,72,73,74,75,76,81,82,83,84,85,86,87,88,89,90,91,92)/p+1/t52-,58+,59+/m1/s1
InChIKey	HOKKTXIPNBOMQX-OEWYZGPMSA-O
XLogP	10.98
TPSA	331.87 Å²
H-Bond Donors	8
H-Bond Acceptors	13
Rotatable Bonds	39
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1349.70
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-14-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-1-(1H-imidazol-5-yl)-3-oxohexan-2-yl]amino]-2-(ethylcarbamoylamino)-5,14-dioxotetradecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-14-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-1-(1H-imidazol-5-yl)-3-oxohexan-2-yl]amino]-2-(ethylcarbamoylamino)-5,14-dioxotetradecanoic acid?

The IUPAC name of (2S)-14-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-1-(1H-imidazol-5-yl)-3-oxohexan-2-yl]amino]-2-(ethylcarbamoylamino)-5,14-dioxotetradecanoic acid (CID 159263555) is (2S)-14-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-1-(1H-imidazol-5-yl)-3-oxohexan-2-yl]amino]-2-(ethylcarbamoylamino)-5,14-dioxotetradecanoic acid.

What is the SMILES notation for (2S)-14-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-1-(1H-imidazol-5-yl)-3-oxohexan-2-yl]amino]-2-(ethylcarbamoylamino)-5,14-dioxotetradecanoic acid?

The canonical SMILES for (2S)-14-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-1-(1H-imidazol-5-yl)-3-oxohexan-2-yl]amino]-2-(ethylcarbamoylamino)-5,14-dioxotetradecanoic acid is CCNC(=O)N[C@@H](CCC(=O)CCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](Cc1ccc(OC2=C(/C=C/C3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC/C2=C\C=C2\N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)cc1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-14-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-1-(1H-imidazol-5-yl)-3-oxohexan-2-yl]amino]-2-(ethylcarbamoylamino)-5,14-dioxotetradecanoic acid?

The InChIKey is HOKKTXIPNBOMQX-OEWYZGPMSA-O. The full InChI is InChI=1S/C71H93N7O15S2/c1-6-73-69(86)76-58(68(84)85)37-34-54(79)24-11-9-7-8-10-12-29-65(81)75-59(46-53-47-72-48-74-53)62(80)45-52(67(82)83)44-49-30-35-55(36-31-49)93-66-50(32-38-63-70(2,3)56-25-13-15-27-60(56)77(63)40-17-19-42-94(87,88)89)22-21-23-51(66)33-39-64-71(4,5)57-26-14-16-28-61(57)78(64)41-18-20-43-95(90,91)92/h13-16,25-28,30-33,35-36,38-39,47-48,52,58-59H,6-12,17-24,29,34,37,40-46H2,1-5H3,(H7-,72,73,74,75,76,81,82,83,84,85,86,87,88,89,90,91,92)/p+1/t52-,58+,59+/m1/s1.

What are the key properties of (2S)-14-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-1-(1H-imidazol-5-yl)-3-oxohexan-2-yl]amino]-2-(ethylcarbamoylamino)-5,14-dioxotetradecanoic acid?

Where does this data come from?

All data for (2S)-14-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-1-(1H-imidazol-5-yl)-3-oxohexan-2-yl]amino]-2-(ethylcarbamoylamino)-5,14-dioxotetradecanoic acid is sourced from PubChem (CID 159263555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).