(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(1H-indol-5-ylmethylamino)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide

C30H45N5O4 — CID 127044590

About (2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(1H-indol-5-ylmethylamino)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide

(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(1H-indol-5-ylmethylamino)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide (PubChem CID 127044590) has the molecular formula C30H45N5O4 and a molecular weight of 539.72 g/mol. Its IUPAC name is (2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(1H-indol-5-ylmethylamino)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(1H-indol-5-ylmethylamino)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide
• PubChem CID: 127044590
• Molecular Formula: C30H45N5O4
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.35
• IUPAC Name: (2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(1H-indol-5-ylmethylamino)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide
• SMILES: CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccc3[nH]ccc3c2)CC1
• InChI: InChI=1S/C30H45N5O4/c1-30(2,3)27(33-28(37)24(19-35(39)20-36)16-21-6-4-5-7-21)29(38)34-14-11-25(12-15-34)32-18-22-8-9-26-23(17-22)10-13-31-26/h8-10,13,17,20-21,24-25,27,31-32,39H,4-7,11-12,14-16,18-19H2,1-3H3,(H,33,37)/t24-,27-/m1/s1
• InChIKey: PDRRYOOAVIWTOJ-SHQCIBLASA-N
• XLogP: 3.82
• TPSA: 117.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(1H-indol-5-ylmethylamino)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?

The IUPAC name of (2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(1H-indol-5-ylmethylamino)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide (CID 127044590) is (2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(1H-indol-5-ylmethylamino)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide.

What is the SMILES notation for (2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(1H-indol-5-ylmethylamino)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?

The canonical SMILES for (2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(1H-indol-5-ylmethylamino)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide is CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccc3[nH]ccc3c2)CC1.

What is the InChIKey of (2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(1H-indol-5-ylmethylamino)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?

The InChIKey is PDRRYOOAVIWTOJ-SHQCIBLASA-N. The full InChI is InChI=1S/C30H45N5O4/c1-30(2,3)27(33-28(37)24(19-35(39)20-36)16-21-6-4-5-7-21)29(38)34-14-11-25(12-15-34)32-18-22-8-9-26-23(17-22)10-13-31-26/h8-10,13,17,20-21,24-25,27,31-32,39H,4-7,11-12,14-16,18-19H2,1-3H3,(H,33,37)/t24-,27-/m1/s1.

What are the key properties of (2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(1H-indol-5-ylmethylamino)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?

(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(1H-indol-5-ylmethylamino)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide has a molecular weight of 539.72 g/mol, XLogP of 3.82, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(1H-indol-5-ylmethylamino)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 127044590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).