(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

C63H61Cl2N5O14 — CID 163860051

About (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (PubChem CID 163860051) has the molecular formula C63H61Cl2N5O14 and a molecular weight of 1183.11 g/mol. Its IUPAC name is (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
• PubChem CID: 163860051
• Molecular Formula: C63H61Cl2N5O14
• Molecular Weight: 1183.11 g/mol
• Exact Mass: 1181.36
• IUPAC Name: (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
• SMILES: COc1c(C(=O)N[C@@H](Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)[nH]c2ccccc12.O=C(CCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)c2cc3ccccc3n2C(=O)c2cc(O)cc(O)c2)C(=O)O)c(Cl)c1
• InChI: InChI=1S/C35H26Cl2N2O9.C28H35N3O5/c36-25-13-20(30(43)9-8-18-4-3-6-22(40)10-18)14-26(37)32(25)31(44)17-27(35(47)48)38-33(45)29-15-19-5-1-2-7-28(19)39(29)34(46)21-11-23(41)16-24(42)12-21;1-35-26-22-7-2-3-8-23(22)30-25(26)27(32)31-24(28(33)34)18-20-9-11-21(12-10-20)36-17-5-4-6-19-13-15-29-16-14-19/h1-7,10-16,27,40-42H,8-9,17H2,(H,38,45)(H,47,48);2-3,7-12,19,24,29-30H,4-6,13-18H2,1H3,(H,31,32)(H,33,34)/t27-;24-/m00/s1
• InChIKey: PBSGJNNEDBAEBB-WMASNBRCSA-N
• XLogP: 10.18
• TPSA: 295.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1183.11
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?

The IUPAC name of (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (CID 163860051) is (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.

What is the SMILES notation for (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?

The canonical SMILES for (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is COc1c(C(=O)N[C@@H](Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)[nH]c2ccccc12.O=C(CCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)c2cc3ccccc3n2C(=O)c2cc(O)cc(O)c2)C(=O)O)c(Cl)c1.

What is the InChIKey of (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?

The InChIKey is PBSGJNNEDBAEBB-WMASNBRCSA-N. The full InChI is InChI=1S/C35H26Cl2N2O9.C28H35N3O5/c36-25-13-20(30(43)9-8-18-4-3-6-22(40)10-18)14-26(37)32(25)31(44)17-27(35(47)48)38-33(45)29-15-19-5-1-2-7-28(19)39(29)34(46)21-11-23(41)16-24(42)12-21;1-35-26-22-7-2-3-8-23(22)30-25(26)27(32)31-24(28(33)34)18-20-9-11-21(12-10-20)36-17-5-4-6-19-13-15-29-16-14-19/h1-7,10-16,27,40-42H,8-9,17H2,(H,38,45)(H,47,48);2-3,7-12,19,24,29-30H,4-6,13-18H2,1H3,(H,31,32)(H,33,34)/t27-;24-/m00/s1.

What are the key properties of (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?

(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid has a molecular weight of 1183.11 g/mol, XLogP of 10.18, 23 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is sourced from PubChem (CID 163860051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).