(2S)-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[6-(3-methylbutanoylamino)-6-oxohexyl]amino]-1-oxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide

C46H76N6O9 — CID 10819392

About (2S)-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[6-(3-methylbutanoylamino)-6-oxohexyl]amino]-1-oxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[6-(3-methylbutanoylamino)-6-oxohexyl]amino]-1-oxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide (PubChem CID 10819392) has the molecular formula C46H76N6O9 and a molecular weight of 857.15 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[6-(3-methylbutanoylamino)-6-oxohexyl]amino]-1-oxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[6-(3-methylbutanoylamino)-6-oxohexyl]amino]-1-oxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
• PubChem CID: 10819392
• Molecular Formula: C46H76N6O9
• Molecular Weight: 857.15 g/mol
• Exact Mass: 856.57
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[6-(3-methylbutanoylamino)-6-oxohexyl]amino]-1-oxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
• SMILES: COc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCCCCC(=O)NC(=O)CC(C)C)cc1
• InChI: InChI=1S/C46H76N6O9/c1-29(2)23-35(39(53)28-41(55)47-21-13-11-12-16-40(54)50-42(56)25-31(5)6)48-45(59)38(24-30(3)4)51(9)46(60)36(27-33-17-19-34(61-10)20-18-33)49-44(58)37-15-14-22-52(37)43(57)26-32(7)8/h17-20,29-32,35-39,53H,11-16,21-28H2,1-10H3,(H,47,55)(H,48,59)(H,49,58)(H,50,54,56)/t35-,36-,37-,38-,39-/m0/s1
• InChIKey: RSDQJWYRGQUWDN-MQDBWYGVSA-N
• XLogP: 4.28
• TPSA: 203.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	857.15
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[6-(3-methylbutanoylamino)-6-oxohexyl]amino]-1-oxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[6-(3-methylbutanoylamino)-6-oxohexyl]amino]-1-oxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide (CID 10819392) is (2S)-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[6-(3-methylbutanoylamino)-6-oxohexyl]amino]-1-oxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[6-(3-methylbutanoylamino)-6-oxohexyl]amino]-1-oxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[6-(3-methylbutanoylamino)-6-oxohexyl]amino]-1-oxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide is COc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCCCCC(=O)NC(=O)CC(C)C)cc1.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[6-(3-methylbutanoylamino)-6-oxohexyl]amino]-1-oxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?

The InChIKey is RSDQJWYRGQUWDN-MQDBWYGVSA-N. The full InChI is InChI=1S/C46H76N6O9/c1-29(2)23-35(39(53)28-41(55)47-21-13-11-12-16-40(54)50-42(56)25-31(5)6)48-45(59)38(24-30(3)4)51(9)46(60)36(27-33-17-19-34(61-10)20-18-33)49-44(58)37-15-14-22-52(37)43(57)26-32(7)8/h17-20,29-32,35-39,53H,11-16,21-28H2,1-10H3,(H,47,55)(H,48,59)(H,49,58)(H,50,54,56)/t35-,36-,37-,38-,39-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[6-(3-methylbutanoylamino)-6-oxohexyl]amino]-1-oxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[6-(3-methylbutanoylamino)-6-oxohexyl]amino]-1-oxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide has a molecular weight of 857.15 g/mol, XLogP of 4.28, 26 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[6-(3-methylbutanoylamino)-6-oxohexyl]amino]-1-oxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10819392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).