(2R)-N-(3-aminopropyl)-2-[[1-(4,4-dimethyl-2,3-dioxohexanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide;hydrochloride

C29H39ClN4O5 — CID 87704721

About (2R)-N-(3-aminopropyl)-2-[[1-(4,4-dimethyl-2,3-dioxohexanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide;hydrochloride

(2R)-N-(3-aminopropyl)-2-[[1-(4,4-dimethyl-2,3-dioxohexanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide;hydrochloride (PubChem CID 87704721) has the molecular formula C29H39ClN4O5 and a molecular weight of 559.11 g/mol. Its IUPAC name is (2R)-N-(3-aminopropyl)-2-[[1-(4,4-dimethyl-2,3-dioxohexanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide;hydrochloride.

Molecular Properties

• Compound Name: (2R)-N-(3-aminopropyl)-2-[[1-(4,4-dimethyl-2,3-dioxohexanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide;hydrochloride
• PubChem CID: 87704721
• Molecular Formula: C29H39ClN4O5
• Molecular Weight: 559.11 g/mol
• Exact Mass: 558.26
• IUPAC Name: (2R)-N-(3-aminopropyl)-2-[[1-(4,4-dimethyl-2,3-dioxohexanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide;hydrochloride
• SMILES: CCC(C)(C)C(=O)C(=O)C(=O)N1CCCC1N(C=O)[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCN.Cl
• InChI: InChI=1S/C29H38N4O5.ClH/c1-4-29(2,3)26(36)25(35)28(38)32-16-7-11-24(32)33(19-34)23(27(37)31-15-8-14-30)18-20-12-13-21-9-5-6-10-22(21)17-20;/h5-6,9-10,12-13,17,19,23-24H,4,7-8,11,14-16,18,30H2,1-3H3,(H,31,37);1H/t23-,24?;/m1./s1
• InChIKey: YGHJJPUQALPSOM-MTJIYFAESA-N
• XLogP: 2.62
• TPSA: 129.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.11
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-aminopropyl)-2-[[1-(4,4-dimethyl-2,3-dioxohexanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide;hydrochloride?

The IUPAC name of (2R)-N-(3-aminopropyl)-2-[[1-(4,4-dimethyl-2,3-dioxohexanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide;hydrochloride (CID 87704721) is (2R)-N-(3-aminopropyl)-2-[[1-(4,4-dimethyl-2,3-dioxohexanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide;hydrochloride.

What is the SMILES notation for (2R)-N-(3-aminopropyl)-2-[[1-(4,4-dimethyl-2,3-dioxohexanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide;hydrochloride?

The canonical SMILES for (2R)-N-(3-aminopropyl)-2-[[1-(4,4-dimethyl-2,3-dioxohexanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide;hydrochloride is CCC(C)(C)C(=O)C(=O)C(=O)N1CCCC1N(C=O)[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCN.Cl.

What is the InChIKey of (2R)-N-(3-aminopropyl)-2-[[1-(4,4-dimethyl-2,3-dioxohexanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide;hydrochloride?

The InChIKey is YGHJJPUQALPSOM-MTJIYFAESA-N. The full InChI is InChI=1S/C29H38N4O5.ClH/c1-4-29(2,3)26(36)25(35)28(38)32-16-7-11-24(32)33(19-34)23(27(37)31-15-8-14-30)18-20-12-13-21-9-5-6-10-22(21)17-20;/h5-6,9-10,12-13,17,19,23-24H,4,7-8,11,14-16,18,30H2,1-3H3,(H,31,37);1H/t23-,24?;/m1./s1.

What are the key properties of (2R)-N-(3-aminopropyl)-2-[[1-(4,4-dimethyl-2,3-dioxohexanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide;hydrochloride?

(2R)-N-(3-aminopropyl)-2-[[1-(4,4-dimethyl-2,3-dioxohexanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide;hydrochloride has a molecular weight of 559.11 g/mol, XLogP of 2.62, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(3-aminopropyl)-2-[[1-(4,4-dimethyl-2,3-dioxohexanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide;hydrochloride is sourced from PubChem (CID 87704721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).