(2R)-N-[(2R)-5-amino-1-[[(5S)-5-[[(2R)-2,5-diaminopentanoyl]amino]-6-oxo-6-piperazin-1-ylhexyl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;N-propylbutan-1-amine

C51H88N12O6 — CID 91164170

About (2R)-N-[(2R)-5-amino-1-[[(5S)-5-[[(2R)-2,5-diaminopentanoyl]amino]-6-oxo-6-piperazin-1-ylhexyl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;N-propylbutan-1-amine

(2R)-N-[(2R)-5-amino-1-[[(5S)-5-[[(2R)-2,5-diaminopentanoyl]amino]-6-oxo-6-piperazin-1-ylhexyl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;N-propylbutan-1-amine (PubChem CID 91164170) has the molecular formula C51H88N12O6 and a molecular weight of 965.34 g/mol. Its IUPAC name is (2R)-N-[(2R)-5-amino-1-[[(5S)-5-[[(2R)-2,5-diaminopentanoyl]amino]-6-oxo-6-piperazin-1-ylhexyl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;N-propylbutan-1-amine.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-5-amino-1-[[(5S)-5-[[(2R)-2,5-diaminopentanoyl]amino]-6-oxo-6-piperazin-1-ylhexyl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;N-propylbutan-1-amine
• PubChem CID: 91164170
• Molecular Formula: C51H88N12O6
• Molecular Weight: 965.34 g/mol
• Exact Mass: 964.69
• IUPAC Name: (2R)-N-[(2R)-5-amino-1-[[(5S)-5-[[(2R)-2,5-diaminopentanoyl]amino]-6-oxo-6-piperazin-1-ylhexyl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;N-propylbutan-1-amine
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCN)C(=O)NCCCC[C@H](NC(=O)[C@H](N)CCCN)C(=O)N1CCNCC1.CCCCNCCC
• InChI: InChI=1S/C44H71N11O6.C7H17N/c1-30(2)27-37(54-43(60)38(29-32-15-7-4-8-16-32)53-40(57)34(48)28-31-13-5-3-6-14-31)42(59)51-35(19-12-21-46)41(58)50-22-10-9-18-36(44(61)55-25-23-49-24-26-55)52-39(56)33(47)17-11-20-45;1-3-5-7-8-6-4-2/h3-8,13-16,30,33-38,49H,9-12,17-29,45-48H2,1-2H3,(H,50,58)(H,51,59)(H,52,56)(H,53,57)(H,54,60);8H,3-7H2,1-2H3/t33-,34-,35-,36+,37-,38-;/m1./s1
• InChIKey: RXVRXITWTITKLJ-DWMFLNJASA-N
• XLogP: 1.09
• TPSA: 293.95 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.34
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-5-amino-1-[[(5S)-5-[[(2R)-2,5-diaminopentanoyl]amino]-6-oxo-6-piperazin-1-ylhexyl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;N-propylbutan-1-amine?

The IUPAC name of (2R)-N-[(2R)-5-amino-1-[[(5S)-5-[[(2R)-2,5-diaminopentanoyl]amino]-6-oxo-6-piperazin-1-ylhexyl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;N-propylbutan-1-amine (CID 91164170) is (2R)-N-[(2R)-5-amino-1-[[(5S)-5-[[(2R)-2,5-diaminopentanoyl]amino]-6-oxo-6-piperazin-1-ylhexyl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;N-propylbutan-1-amine.

What is the SMILES notation for (2R)-N-[(2R)-5-amino-1-[[(5S)-5-[[(2R)-2,5-diaminopentanoyl]amino]-6-oxo-6-piperazin-1-ylhexyl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;N-propylbutan-1-amine?

The canonical SMILES for (2R)-N-[(2R)-5-amino-1-[[(5S)-5-[[(2R)-2,5-diaminopentanoyl]amino]-6-oxo-6-piperazin-1-ylhexyl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;N-propylbutan-1-amine is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCN)C(=O)NCCCC[C@H](NC(=O)[C@H](N)CCCN)C(=O)N1CCNCC1.CCCCNCCC.

What is the InChIKey of (2R)-N-[(2R)-5-amino-1-[[(5S)-5-[[(2R)-2,5-diaminopentanoyl]amino]-6-oxo-6-piperazin-1-ylhexyl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;N-propylbutan-1-amine?

The InChIKey is RXVRXITWTITKLJ-DWMFLNJASA-N. The full InChI is InChI=1S/C44H71N11O6.C7H17N/c1-30(2)27-37(54-43(60)38(29-32-15-7-4-8-16-32)53-40(57)34(48)28-31-13-5-3-6-14-31)42(59)51-35(19-12-21-46)41(58)50-22-10-9-18-36(44(61)55-25-23-49-24-26-55)52-39(56)33(47)17-11-20-45;1-3-5-7-8-6-4-2/h3-8,13-16,30,33-38,49H,9-12,17-29,45-48H2,1-2H3,(H,50,58)(H,51,59)(H,52,56)(H,53,57)(H,54,60);8H,3-7H2,1-2H3/t33-,34-,35-,36+,37-,38-;/m1./s1.

What are the key properties of (2R)-N-[(2R)-5-amino-1-[[(5S)-5-[[(2R)-2,5-diaminopentanoyl]amino]-6-oxo-6-piperazin-1-ylhexyl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;N-propylbutan-1-amine?

(2R)-N-[(2R)-5-amino-1-[[(5S)-5-[[(2R)-2,5-diaminopentanoyl]amino]-6-oxo-6-piperazin-1-ylhexyl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;N-propylbutan-1-amine has a molecular weight of 965.34 g/mol, XLogP of 1.09, 32 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-5-amino-1-[[(5S)-5-[[(2R)-2,5-diaminopentanoyl]amino]-6-oxo-6-piperazin-1-ylhexyl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;N-propylbutan-1-amine is sourced from PubChem (CID 91164170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).