(2S)-10-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[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]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,10-dioxodecanoic acid

C78H100N7O19S2+ — CID 157438077

About (2S)-10-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[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]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,10-dioxodecanoic acid

(2S)-10-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[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]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,10-dioxodecanoic acid (PubChem CID 157438077) has the molecular formula C78H100N7O19S2+ and a molecular weight of 1503.82 g/mol. Its IUPAC name is (2S)-10-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[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]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,10-dioxodecanoic acid.

Molecular Properties

• Compound Name: (2S)-10-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[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]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,10-dioxodecanoic acid
• PubChem CID: 157438077
• Molecular Formula: C78H100N7O19S2+
• Molecular Weight: 1503.82 g/mol
• Exact Mass: 1502.65
• IUPAC Name: (2S)-10-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[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]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,10-dioxodecanoic acid
• SMILES: CCNC(=O)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)C(=O)N[C@@H](Cc1ccc(OC2=C(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCCC2=CC=C2N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)cc1)C(=O)O
• InChI: InChI=1S/C78H99N7O19S2/c1-6-79-70(89)51-56(50-66(87)62(48-52-22-8-7-9-23-52)81-69(88)31-15-10-26-57(86)37-40-61(74(93)94)83-76(97)80-43-21-32-71(90)91)73(92)82-63(75(95)96)49-53-33-38-58(39-34-53)104-72-54(35-41-67-77(2,3)59-27-11-13-29-64(59)84(67)44-16-18-46-105(98,99)100)24-20-25-55(72)36-42-68-78(4,5)60-28-12-14-30-65(60)85(68)45-17-19-47-106(101,102)103/h7-9,11-14,22-23,27-30,33-36,38-39,41-42,56,61-63H,6,10,15-21,24-26,31-32,37,40,43-51H2,1-5H3,(H9-,79,80,81,82,83,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103)/p+1/t56-,61-,62-,63-/m0/s1
• InChIKey: XDQYCBIDYXKACY-FTBJZAJESA-O
• XLogP: 9.55
• TPSA: 398.69 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 43
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1503.82
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-10-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[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]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,10-dioxodecanoic acid?

The IUPAC name of (2S)-10-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[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]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,10-dioxodecanoic acid (CID 157438077) is (2S)-10-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[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]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,10-dioxodecanoic acid.

What is the SMILES notation for (2S)-10-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[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]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,10-dioxodecanoic acid?

The canonical SMILES for (2S)-10-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[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]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,10-dioxodecanoic acid is CCNC(=O)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)C(=O)N[C@@H](Cc1ccc(OC2=C(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCCC2=CC=C2N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)cc1)C(=O)O.

What is the InChIKey of (2S)-10-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[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]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,10-dioxodecanoic acid?

The InChIKey is XDQYCBIDYXKACY-FTBJZAJESA-O. The full InChI is InChI=1S/C78H99N7O19S2/c1-6-79-70(89)51-56(50-66(87)62(48-52-22-8-7-9-23-52)81-69(88)31-15-10-26-57(86)37-40-61(74(93)94)83-76(97)80-43-21-32-71(90)91)73(92)82-63(75(95)96)49-53-33-38-58(39-34-53)104-72-54(35-41-67-77(2,3)59-27-11-13-29-64(59)84(67)44-16-18-46-105(98,99)100)24-20-25-55(72)36-42-68-78(4,5)60-28-12-14-30-65(60)85(68)45-17-19-47-106(101,102)103/h7-9,11-14,22-23,27-30,33-36,38-39,41-42,56,61-63H,6,10,15-21,24-26,31-32,37,40,43-51H2,1-5H3,(H9-,79,80,81,82,83,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103)/p+1/t56-,61-,62-,63-/m0/s1.

What are the key properties of (2S)-10-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[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]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,10-dioxodecanoic acid?

(2S)-10-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[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]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,10-dioxodecanoic acid has a molecular weight of 1503.82 g/mol, XLogP of 9.55, 43 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-10-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[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]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,10-dioxodecanoic acid is sourced from PubChem (CID 157438077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).