(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

C37H60N6O6 — CID 143350669

About (2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143350669) has the molecular formula C37H60N6O6 and a molecular weight of 684.92 g/mol. Its IUPAC name is (2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143350669
• Molecular Formula: C37H60N6O6
• Molecular Weight: 684.92 g/mol
• Exact Mass: 684.46
• IUPAC Name: (2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCCCC)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](Cn1ccccc1=O)C(C)C)C(C)(C)C
• InChI: InChI=1S/C37H60N6O6/c1-10-12-13-14-17-27(31(45)34(47)38-20-11-2)39-33(46)30-26(24(3)4)19-22-43(30)35(48)32(37(7,8)9)41-36(49)40-28(25(5)6)23-42-21-16-15-18-29(42)44/h11,15-16,18,21,24-28,30,32H,2,10,12-14,17,19-20,22-23H2,1,3-9H3,(H,38,47)(H,39,46)(H2,40,41,49)/t26-,27?,28-,30+,32-/m1/s1
• InChIKey: VOYXKAVTAVGSSJ-KGGDFDKMSA-N
• XLogP: 3.79
• TPSA: 158.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.92
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143350669) is (2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCCCCC)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](Cn1ccccc1=O)C(C)C)C(C)(C)C.

What is the InChIKey of (2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is VOYXKAVTAVGSSJ-KGGDFDKMSA-N. The full InChI is InChI=1S/C37H60N6O6/c1-10-12-13-14-17-27(31(45)34(47)38-20-11-2)39-33(46)30-26(24(3)4)19-22-43(30)35(48)32(37(7,8)9)41-36(49)40-28(25(5)6)23-42-21-16-15-18-29(42)44/h11,15-16,18,21,24-28,30,32H,2,10,12-14,17,19-20,22-23H2,1,3-9H3,(H,38,47)(H,39,46)(H2,40,41,49)/t26-,27?,28-,30+,32-/m1/s1.

What are the key properties of (2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 684.92 g/mol, XLogP of 3.79, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)nonan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143350669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).