(3S,4S)-1-[4-[1-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazol-4-yl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-3-carboxamide

C44H52N6O4 — CID 167357059

About (3S,4S)-1-[4-[1-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazol-4-yl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-3-carboxamide

(3S,4S)-1-[4-[1-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazol-4-yl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-3-carboxamide (PubChem CID 167357059) has the molecular formula C44H52N6O4 and a molecular weight of 728.94 g/mol. Its IUPAC name is (3S,4S)-1-[4-[1-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazol-4-yl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-1-[4-[1-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazol-4-yl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-3-carboxamide
• PubChem CID: 167357059
• Molecular Formula: C44H52N6O4
• Molecular Weight: 728.94 g/mol
• Exact Mass: 728.41
• IUPAC Name: (3S,4S)-1-[4-[1-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazol-4-yl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-3-carboxamide
• SMILES: CCCCCCNC(=O)[C@@H](N)Cn1cnc(-c2ccc(C(=O)N3C[C@@H](C(=O)C[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)c1
• InChI: InChI=1S/C44H52N6O4/c1-2-3-4-11-20-46-43(53)38(45)26-49-27-40(47-28-49)31-16-18-32(19-17-31)44(54)50-24-36(41(51)22-33-21-34(33)29-12-7-5-8-13-29)37(25-50)42(52)48-39-23-35(39)30-14-9-6-10-15-30/h5-10,12-19,27-28,33-39H,2-4,11,20-26,45H2,1H3,(H,46,53)(H,48,52)/t33-,34-,35-,36-,37-,38+,39+/m1/s1
• InChIKey: ARLQWTVPVXHFLU-VWHYKANHSA-N
• XLogP: 5.70
• TPSA: 139.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.94
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-[1-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazol-4-yl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S,4S)-1-[4-[1-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazol-4-yl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-3-carboxamide (CID 167357059) is (3S,4S)-1-[4-[1-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazol-4-yl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S,4S)-1-[4-[1-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazol-4-yl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S,4S)-1-[4-[1-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazol-4-yl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-3-carboxamide is CCCCCCNC(=O)[C@@H](N)Cn1cnc(-c2ccc(C(=O)N3C[C@@H](C(=O)C[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)c1.

What is the InChIKey of (3S,4S)-1-[4-[1-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazol-4-yl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-3-carboxamide?

The InChIKey is ARLQWTVPVXHFLU-VWHYKANHSA-N. The full InChI is InChI=1S/C44H52N6O4/c1-2-3-4-11-20-46-43(53)38(45)26-49-27-40(47-28-49)31-16-18-32(19-17-31)44(54)50-24-36(41(51)22-33-21-34(33)29-12-7-5-8-13-29)37(25-50)42(52)48-39-23-35(39)30-14-9-6-10-15-30/h5-10,12-19,27-28,33-39H,2-4,11,20-26,45H2,1H3,(H,46,53)(H,48,52)/t33-,34-,35-,36-,37-,38+,39+/m1/s1.

What are the key properties of (3S,4S)-1-[4-[1-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazol-4-yl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-3-carboxamide?

(3S,4S)-1-[4-[1-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazol-4-yl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-3-carboxamide has a molecular weight of 728.94 g/mol, XLogP of 5.70, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[4-[1-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazol-4-yl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 167357059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).