(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-3-(diaminomethylideneamino)-1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]hexanamide

C34H51N9O4 — CID 139426616

About (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-3-(diaminomethylideneamino)-1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]hexanamide

(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-3-(diaminomethylideneamino)-1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]hexanamide (PubChem CID 139426616) has the molecular formula C34H51N9O4 and a molecular weight of 649.84 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-3-(diaminomethylideneamino)-1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-3-(diaminomethylideneamino)-1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]hexanamide
• PubChem CID: 139426616
• Molecular Formula: C34H51N9O4
• Molecular Weight: 649.84 g/mol
• Exact Mass: 649.41
• IUPAC Name: (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-3-(diaminomethylideneamino)-1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]hexanamide
• SMILES: CCCC[C@@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CN=C(N)N)C(=O)N1CCCNCC1
• InChI: InChI=1S/C34H51N9O4/c1-2-3-15-27(31(45)42-29(23-39-34(36)37)33(47)43-20-10-18-38-19-21-43)41-32(46)28(17-16-24-11-6-4-7-12-24)40-30(44)26(35)22-25-13-8-5-9-14-25/h4-9,11-14,26-29,38H,2-3,10,15-23,35H2,1H3,(H,40,44)(H,41,46)(H,42,45)(H4,36,37,39)/t26-,27-,28-,29-/m1/s1
• InChIKey: GWEPNKVQQYESEM-CXDXLJMYSA-N
• XLogP: -0.07
• TPSA: 210.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.84
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-3-(diaminomethylideneamino)-1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]hexanamide?

The IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-3-(diaminomethylideneamino)-1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]hexanamide (CID 139426616) is (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-3-(diaminomethylideneamino)-1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]hexanamide.

What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-3-(diaminomethylideneamino)-1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]hexanamide?

The canonical SMILES for (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-3-(diaminomethylideneamino)-1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]hexanamide is CCCC[C@@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CN=C(N)N)C(=O)N1CCCNCC1.

What is the InChIKey of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-3-(diaminomethylideneamino)-1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]hexanamide?

The InChIKey is GWEPNKVQQYESEM-CXDXLJMYSA-N. The full InChI is InChI=1S/C34H51N9O4/c1-2-3-15-27(31(45)42-29(23-39-34(36)37)33(47)43-20-10-18-38-19-21-43)41-32(46)28(17-16-24-11-6-4-7-12-24)40-30(44)26(35)22-25-13-8-5-9-14-25/h4-9,11-14,26-29,38H,2-3,10,15-23,35H2,1H3,(H,40,44)(H,41,46)(H,42,45)(H4,36,37,39)/t26-,27-,28-,29-/m1/s1.

What are the key properties of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-3-(diaminomethylideneamino)-1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]hexanamide?

(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-3-(diaminomethylideneamino)-1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]hexanamide has a molecular weight of 649.84 g/mol, XLogP of -0.07, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-3-(diaminomethylideneamino)-1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 139426616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).