(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-5-methyl-N-[(2S)-1-[[(2R)-1-(methylamino)-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide

C55H85N9O10 — CID 122467951

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-5-methyl-N-[(2S)-1-[[(2R)-1-(methylamino)-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-5-methyl-N-[(2S)-1-[[(2R)-1-(methylamino)-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide (PubChem CID 122467951) has the molecular formula C55H85N9O10 and a molecular weight of 1032.34 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-5-methyl-N-[(2S)-1-[[(2R)-1-(methylamino)-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-5-methyl-N-[(2S)-1-[[(2R)-1-(methylamino)-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
• PubChem CID: 122467951
• Molecular Formula: C55H85N9O10
• Molecular Weight: 1032.34 g/mol
• Exact Mass: 1031.64
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-5-methyl-N-[(2S)-1-[[(2R)-1-(methylamino)-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
• SMILES: CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](CC(C)C)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)[C@@H](C)O)C(=O)N1CCCCC1
• InChI: InChI=1S/C55H85N9O10/c1-34(2)28-41(33-46(67)58-43(31-39-22-16-13-17-23-39)50(69)60-48(51(70)56-9)55(74)64-26-20-15-21-27-64)62(11)53(72)44(32-40-24-18-14-19-25-40)63(12)52(71)37(7)61(10)54(73)47(38(8)65)59-49(68)42(29-35(3)4)57-45(66)30-36(5)6/h13-14,16-19,22-25,34-38,41-44,47-48,65H,15,20-21,26-33H2,1-12H3,(H,56,70)(H,57,66)(H,58,67)(H,59,68)(H,60,69)/t37-,38+,41-,42-,43-,44-,47-,48+/m0/s1
• InChIKey: NYKNWTIXJPMLRY-YXOYKLGCSA-N
• XLogP: 2.58
• TPSA: 246.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.34
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-5-methyl-N-[(2S)-1-[[(2R)-1-(methylamino)-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-5-methyl-N-[(2S)-1-[[(2R)-1-(methylamino)-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide (CID 122467951) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-5-methyl-N-[(2S)-1-[[(2R)-1-(methylamino)-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-5-methyl-N-[(2S)-1-[[(2R)-1-(methylamino)-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-5-methyl-N-[(2S)-1-[[(2R)-1-(methylamino)-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide is CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](CC(C)C)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)[C@@H](C)O)C(=O)N1CCCCC1.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-5-methyl-N-[(2S)-1-[[(2R)-1-(methylamino)-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?

The InChIKey is NYKNWTIXJPMLRY-YXOYKLGCSA-N. The full InChI is InChI=1S/C55H85N9O10/c1-34(2)28-41(33-46(67)58-43(31-39-22-16-13-17-23-39)50(69)60-48(51(70)56-9)55(74)64-26-20-15-21-27-64)62(11)53(72)44(32-40-24-18-14-19-25-40)63(12)52(71)37(7)61(10)54(73)47(38(8)65)59-49(68)42(29-35(3)4)57-45(66)30-36(5)6/h13-14,16-19,22-25,34-38,41-44,47-48,65H,15,20-21,26-33H2,1-12H3,(H,56,70)(H,57,66)(H,58,67)(H,59,68)(H,60,69)/t37-,38+,41-,42-,43-,44-,47-,48+/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-5-methyl-N-[(2S)-1-[[(2R)-1-(methylamino)-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-5-methyl-N-[(2S)-1-[[(2R)-1-(methylamino)-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide has a molecular weight of 1032.34 g/mol, XLogP of 2.58, 27 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-5-methyl-N-[(2S)-1-[[(2R)-1-(methylamino)-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide is sourced from PubChem (CID 122467951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).