(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-N-[(2S)-1,4-dioxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide

C44H60N6O11 — CID 170138211

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-N-[(2S)-1,4-dioxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-N-[(2S)-1,4-dioxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 170138211) has the molecular formula C44H60N6O11 and a molecular weight of 848.99 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-N-[(2S)-1,4-dioxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-N-[(2S)-1,4-dioxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 170138211
• Molecular Formula: C44H60N6O11
• Molecular Weight: 848.99 g/mol
• Exact Mass: 848.43
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-N-[(2S)-1,4-dioxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)c2oc3c(OC)c(OC)ccc3c2C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)=O)C(=O)NC(C)C)cc1
• InChI: InChI=1S/C44H60N6O11/c1-23(2)20-31(48-43(56)36-26(6)30-17-18-35(59-9)38(60-10)37(30)61-36)41(54)46-27(7)39(52)49-33(22-28-13-15-29(58-8)16-14-28)44(57)50-19-11-12-34(50)42(55)47-32(21-25(5)51)40(53)45-24(3)4/h13-18,23-24,27,31-34H,11-12,19-22H2,1-10H3,(H,45,53)(H,46,54)(H,47,55)(H,48,56)(H,49,52)/t27-,31-,32-,33-,34-/m0/s1
• InChIKey: QYAVYLVMGIHISE-YNUAGZMFSA-N
• XLogP: 3.12
• TPSA: 223.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.99
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-N-[(2S)-1,4-dioxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-N-[(2S)-1,4-dioxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide (CID 170138211) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-N-[(2S)-1,4-dioxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-N-[(2S)-1,4-dioxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-N-[(2S)-1,4-dioxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide is COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)c2oc3c(OC)c(OC)ccc3c2C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)=O)C(=O)NC(C)C)cc1.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-N-[(2S)-1,4-dioxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is QYAVYLVMGIHISE-YNUAGZMFSA-N. The full InChI is InChI=1S/C44H60N6O11/c1-23(2)20-31(48-43(56)36-26(6)30-17-18-35(59-9)38(60-10)37(30)61-36)41(54)46-27(7)39(52)49-33(22-28-13-15-29(58-8)16-14-28)44(57)50-19-11-12-34(50)42(55)47-32(21-25(5)51)40(53)45-24(3)4/h13-18,23-24,27,31-34H,11-12,19-22H2,1-10H3,(H,45,53)(H,46,54)(H,47,55)(H,48,56)(H,49,52)/t27-,31-,32-,33-,34-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-N-[(2S)-1,4-dioxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-N-[(2S)-1,4-dioxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 848.99 g/mol, XLogP of 3.12, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-N-[(2S)-1,4-dioxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170138211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).