(2S)-5-[2-[3-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxopentanoic acid

C73H94N7O12+ — CID 134412939

About (2S)-5-[2-[3-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxopentanoic acid

(2S)-5-[2-[3-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxopentanoic acid (PubChem CID 134412939) has the molecular formula C73H94N7O12+ and a molecular weight of 1261.59 g/mol. Its IUPAC name is (2S)-5-[2-[3-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[2-[3-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxopentanoic acid
• PubChem CID: 134412939
• Molecular Formula: C73H94N7O12+
• Molecular Weight: 1261.59 g/mol
• Exact Mass: 1260.70
• IUPAC Name: (2S)-5-[2-[3-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxopentanoic acid
• SMILES: CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCC)c4ccccc4C3(C)C)=C2Oc2ccc(C[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CCOCCNC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)C(=O)O)cc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C73H93N7O12/c1-7-9-18-44-79-60-28-16-14-26-55(60)72(3,4)62(79)38-33-52-24-20-25-53(34-39-63-73(5,6)56-27-15-17-29-61(56)80(63)45-19-10-8-2)67(52)92-54-35-31-51(32-36-54)49-59(70(88)89)77-68(85)58(48-50-22-12-11-13-23-50)76-65(82)41-46-91-47-43-74-64(81)40-37-57(69(86)87)78-71(90)75-42-21-30-66(83)84/h11-17,22-23,26-29,31-36,38-39,57-59H,7-10,18-21,24-25,30,37,40-49H2,1-6H3,(H7-,74,75,76,77,78,81,82,83,84,85,86,87,88,89,90)/p+1/t57-,58-,59-/m0/s1
• InChIKey: PECGUQJGVRGEIP-CSFIRTRJSA-O
• XLogP: 10.88
• TPSA: 265.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.59
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-[3-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[2-[3-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxopentanoic acid (CID 134412939) is (2S)-5-[2-[3-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[2-[3-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[2-[3-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxopentanoic acid is CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCC)c4ccccc4C3(C)C)=C2Oc2ccc(C[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CCOCCNC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)C(=O)O)cc2)C(C)(C)c2ccccc21.

What is the InChIKey of (2S)-5-[2-[3-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxopentanoic acid?

The InChIKey is PECGUQJGVRGEIP-CSFIRTRJSA-O. The full InChI is InChI=1S/C73H93N7O12/c1-7-9-18-44-79-60-28-16-14-26-55(60)72(3,4)62(79)38-33-52-24-20-25-53(34-39-63-73(5,6)56-27-15-17-29-61(56)80(63)45-19-10-8-2)67(52)92-54-35-31-51(32-36-54)49-59(70(88)89)77-68(85)58(48-50-22-12-11-13-23-50)76-65(82)41-46-91-47-43-74-64(81)40-37-57(69(86)87)78-71(90)75-42-21-30-66(83)84/h11-17,22-23,26-29,31-36,38-39,57-59H,7-10,18-21,24-25,30,37,40-49H2,1-6H3,(H7-,74,75,76,77,78,81,82,83,84,85,86,87,88,89,90)/p+1/t57-,58-,59-/m0/s1.

What are the key properties of (2S)-5-[2-[3-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxopentanoic acid?

(2S)-5-[2-[3-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxopentanoic acid has a molecular weight of 1261.59 g/mol, XLogP of 10.88, 36 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[2-[3-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 134412939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).