(2S)-14-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid

C73H101N8O20S3+ — CID 157197369

About (2S)-14-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid

(2S)-14-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid (PubChem CID 157197369) has the molecular formula C73H101N8O20S3+ and a molecular weight of 1506.85 g/mol. Its IUPAC name is (2S)-14-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid.

Molecular Properties

• Compound Name: (2S)-14-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid
• PubChem CID: 157197369
• Molecular Formula: C73H101N8O20S3+
• Molecular Weight: 1506.85 g/mol
• Exact Mass: 1505.63
• IUPAC Name: (2S)-14-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid
• SMILES: CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C73H100N8O20S3/c1-72(2)56-23-11-12-25-60(56)80(42-13-15-44-102(92,93)94)63(72)38-30-50-20-17-21-51(31-39-64-73(3,4)57-48-55(104(98,99)100)35-37-61(57)81(64)43-14-16-45-103(95,96)97)67(50)101-54-33-28-49(29-34-54)46-52(68(87)88)47-62(83)58(24-18-40-76-70(74)75)78-65(84)26-10-8-6-5-7-9-22-53(82)32-36-59(69(89)90)79-71(91)77-41-19-27-66(85)86/h11-12,23,25,28-31,33-35,37-39,48,52,58-59H,5-10,13-22,24,26-27,32,36,40-47H2,1-4H3,(H12-,74,75,76,77,78,79,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100)/p+1/t52-,58+,59+/m1/s1
• InChIKey: XCJVYQXATXEGKS-OEWYZGPMSA-O
• XLogP: 9.15
• TPSA: 459.26 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 45
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1506.85
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-14-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid?

The IUPAC name of (2S)-14-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid (CID 157197369) is (2S)-14-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid.

What is the SMILES notation for (2S)-14-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid?

The canonical SMILES for (2S)-14-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid is CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of (2S)-14-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid?

The InChIKey is XCJVYQXATXEGKS-OEWYZGPMSA-O. The full InChI is InChI=1S/C73H100N8O20S3/c1-72(2)56-23-11-12-25-60(56)80(42-13-15-44-102(92,93)94)63(72)38-30-50-20-17-21-51(31-39-64-73(3,4)57-48-55(104(98,99)100)35-37-61(57)81(64)43-14-16-45-103(95,96)97)67(50)101-54-33-28-49(29-34-54)46-52(68(87)88)47-62(83)58(24-18-40-76-70(74)75)78-65(84)26-10-8-6-5-7-9-22-53(82)32-36-59(69(89)90)79-71(91)77-41-19-27-66(85)86/h11-12,23,25,28-31,33-35,37-39,48,52,58-59H,5-10,13-22,24,26-27,32,36,40-47H2,1-4H3,(H12-,74,75,76,77,78,79,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100)/p+1/t52-,58+,59+/m1/s1.

What are the key properties of (2S)-14-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid?

(2S)-14-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid has a molecular weight of 1506.85 g/mol, XLogP of 9.15, 45 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-14-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid is sourced from PubChem (CID 157197369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).