N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

C29H37Br2N7O5 — CID 71094631

About N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 71094631) has the molecular formula C29H37Br2N7O5 and a molecular weight of 723.47 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
• PubChem CID: 71094631
• Molecular Formula: C29H37Br2N7O5
• Molecular Weight: 723.47 g/mol
• Exact Mass: 721.12
• IUPAC Name: N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
• SMILES: NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(N)=O
• InChI: InChI=1S/C29H37Br2N7O5/c30-20-13-17(14-21(31)25(20)39)15-24(27(41)34-23(26(33)40)7-3-4-10-32)36-28(42)37-11-8-19(9-12-37)38-16-18-5-1-2-6-22(18)35-29(38)43/h1-2,5-6,13-14,19,23-24,39H,3-4,7-12,15-16,32H2,(H2,33,40)(H,34,41)(H,35,43)(H,36,42)/t23-,24+/m0/s1
• InChIKey: RTYSDKBDKBEXBG-BJKOFHAPSA-N
• XLogP: 3.15
• TPSA: 183.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.47
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 71094631) is N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(N)=O.

What is the InChIKey of N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

The InChIKey is RTYSDKBDKBEXBG-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H37Br2N7O5/c30-20-13-17(14-21(31)25(20)39)15-24(27(41)34-23(26(33)40)7-3-4-10-32)36-28(42)37-11-8-19(9-12-37)38-16-18-5-1-2-6-22(18)35-29(38)43/h1-2,5-6,13-14,19,23-24,39H,3-4,7-12,15-16,32H2,(H2,33,40)(H,34,41)(H,35,43)(H,36,42)/t23-,24+/m0/s1.

What are the key properties of N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide has a molecular weight of 723.47 g/mol, XLogP of 3.15, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 71094631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).