(4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid

C65H79BrN5O17S3+ — CID 158821771

About (4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid

(4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid (PubChem CID 158821771) has the molecular formula C65H79BrN5O17S3+ and a molecular weight of 1378.47 g/mol. Its IUPAC name is (4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid
• PubChem CID: 158821771
• Molecular Formula: C65H79BrN5O17S3+
• Molecular Weight: 1378.47 g/mol
• Exact Mass: 1376.38
• IUPAC Name: (4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid
• SMILES: CC(=O)[C@@H](CCC(=O)O)NC(=O)N[C@H](CCCCN(Cc1ccc(Br)cc1)C(=O)CCCC1(C)/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(S(=O)(=O)O)cc2)N(CCCS(=O)(=O)O)c2ccccc21)C(=O)O
• InChI: InChI=1S/C65H78BrN5O17S3/c1-44(72)53(33-36-60(74)75)67-63(78)68-54(62(76)77)19-9-10-38-69(43-45-23-27-48(66)28-24-45)59(73)22-12-37-65(4)52-18-6-8-21-56(52)71(40-14-42-90(82,83)84)58(65)35-26-47-16-11-15-46(61(47)88-49-29-31-50(32-30-49)91(85,86)87)25-34-57-64(2,3)51-17-5-7-20-55(51)70(57)39-13-41-89(79,80)81/h5-8,17-18,20-21,23-32,34-35,53-54H,9-16,19,22,33,36-43H2,1-4H3,(H6-,67,68,74,75,76,77,78,79,80,81,82,83,84,85,86,87)/p+1/t53-,54-,65?/m1/s1
• InChIKey: PTJRLRPJCWNZAU-YNAVJQRLSA-O
• XLogP: 10.23
• TPSA: 331.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1378.47
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	7
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'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid?

The IUPAC name of (4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid (CID 158821771) is (4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid.

What is the SMILES notation for (4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid?

The canonical SMILES for (4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid is CC(=O)[C@@H](CCC(=O)O)NC(=O)N[C@H](CCCCN(Cc1ccc(Br)cc1)C(=O)CCCC1(C)/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(S(=O)(=O)O)cc2)N(CCCS(=O)(=O)O)c2ccccc21)C(=O)O.

What is the InChIKey of (4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid?

The InChIKey is PTJRLRPJCWNZAU-YNAVJQRLSA-O. The full InChI is InChI=1S/C65H78BrN5O17S3/c1-44(72)53(33-36-60(74)75)67-63(78)68-54(62(76)77)19-9-10-38-69(43-45-23-27-48(66)28-24-45)59(73)22-12-37-65(4)52-18-6-8-21-56(52)71(40-14-42-90(82,83)84)58(65)35-26-47-16-11-15-46(61(47)88-49-29-31-50(32-30-49)91(85,86)87)25-34-57-64(2,3)51-17-5-7-20-55(51)70(57)39-13-41-89(79,80)81/h5-8,17-18,20-21,23-32,34-35,53-54H,9-16,19,22,33,36-43H2,1-4H3,(H6-,67,68,74,75,76,77,78,79,80,81,82,83,84,85,86,87)/p+1/t53-,54-,65?/m1/s1.

What are the key properties of (4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid?

(4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid has a molecular weight of 1378.47 g/mol, XLogP of 10.23, 32 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(1R)-5-[(4-bromophenyl)methyl-[4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid is sourced from PubChem (CID 158821771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).