(2S)-14-[[(4S,7R)-7-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid

C86H126N15O19S2+ — CID 161347854

About (2S)-14-[[(4S,7R)-7-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid

(2S)-14-[[(4S,7R)-7-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid (PubChem CID 161347854) has the molecular formula C86H126N15O19S2+ and a molecular weight of 1738.17 g/mol. Its IUPAC name is (2S)-14-[[(4S,7R)-7-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid.

Molecular Properties

• Compound Name: (2S)-14-[[(4S,7R)-7-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid
• PubChem CID: 161347854
• Molecular Formula: C86H126N15O19S2+
• Molecular Weight: 1738.17 g/mol
• Exact Mass: 1736.88
• IUPAC Name: (2S)-14-[[(4S,7R)-7-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(C[C@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)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)cc2)N(CCCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C86H125N15O19S2/c1-85(2)64-28-11-13-32-69(64)100(50-15-17-52-121(114,115)116)73(85)44-38-58-24-19-25-59(39-45-74-86(3,4)65-29-12-14-33-70(65)101(74)51-16-18-53-122(117,118)119)77(58)120-63-41-36-57(37-42-63)54-61(79(109)110)56-72(104)67(31-22-48-95-83(91)92)98-78(108)60(26-20-46-93-81(87)88)55-71(103)66(30-21-47-94-82(89)90)97-75(105)34-10-8-6-5-7-9-27-62(102)40-43-68(80(111)112)99-84(113)96-49-23-35-76(106)107/h11-14,28-29,32-33,36-39,41-42,44-45,60-61,66-68H,5-10,15-27,30-31,34-35,40,43,46-56H2,1-4H3,(H20-,87,88,89,90,91,92,93,94,95,96,97,98,99,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119)/p+1/t60-,61-,66+,67+,68+/m1/s1
• InChIKey: QNJBEDRAUUZWKR-TWJHURGXSA-O
• XLogP: 8.08
• TPSA: 579.86 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 57
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1738.17
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

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-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid?

The IUPAC name of (2S)-14-[[(4S,7R)-7-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid (CID 161347854) is (2S)-14-[[(4S,7R)-7-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid.

What is the SMILES notation for (2S)-14-[[(4S,7R)-7-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid?

The canonical SMILES for (2S)-14-[[(4S,7R)-7-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(C[C@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)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)cc2)N(CCCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of (2S)-14-[[(4S,7R)-7-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid?

The InChIKey is QNJBEDRAUUZWKR-TWJHURGXSA-O. The full InChI is InChI=1S/C86H125N15O19S2/c1-85(2)64-28-11-13-32-69(64)100(50-15-17-52-121(114,115)116)73(85)44-38-58-24-19-25-59(39-45-74-86(3,4)65-29-12-14-33-70(65)101(74)51-16-18-53-122(117,118)119)77(58)120-63-41-36-57(37-42-63)54-61(79(109)110)56-72(104)67(31-22-48-95-83(91)92)98-78(108)60(26-20-46-93-81(87)88)55-71(103)66(30-21-47-94-82(89)90)97-75(105)34-10-8-6-5-7-9-27-62(102)40-43-68(80(111)112)99-84(113)96-49-23-35-76(106)107/h11-14,28-29,32-33,36-39,41-42,44-45,60-61,66-68H,5-10,15-27,30-31,34-35,40,43,46-56H2,1-4H3,(H20-,87,88,89,90,91,92,93,94,95,96,97,98,99,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119)/p+1/t60-,61-,66+,67+,68+/m1/s1.

What are the key properties of (2S)-14-[[(4S,7R)-7-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid?

(2S)-14-[[(4S,7R)-7-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid has a molecular weight of 1738.17 g/mol, XLogP of 8.08, 57 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-14-[[(4S,7R)-7-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid is sourced from PubChem (CID 161347854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).