(2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide

C43H57N11O6 — CID 73345724

About (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide

(2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide (PubChem CID 73345724) has the molecular formula C43H57N11O6 and a molecular weight of 824.00 g/mol. Its IUPAC name is (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide
• PubChem CID: 73345724
• Molecular Formula: C43H57N11O6
• Molecular Weight: 824.00 g/mol
• Exact Mass: 823.45
• IUPAC Name: (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide
• SMILES: CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(N)=O
• InChI: InChI=1S/C43H57N11O6/c1-3-26(2)37(42(60)53-33(39(57)50-25-36(45)55)21-27-13-6-4-7-14-27)54-41(59)34(22-28-15-8-5-9-16-28)52-40(58)35(23-29-24-49-32-19-11-10-17-30(29)32)51-38(56)31(44)18-12-20-48-43(46)47/h4-11,13-17,19,24,26,31,33-35,37,49H,3,12,18,20-23,25,44H2,1-2H3,(H2,45,55)(H,50,57)(H,51,56)(H,52,58)(H,53,60)(H,54,59)(H4,46,47,48)/t26-,31+,33-,34-,35+,37-/m1/s1
• InChIKey: VRJLNIZUDCLYRT-DZYBFUBUSA-N
• XLogP: 0.16
• TPSA: 294.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.00
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide?

The IUPAC name of (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide (CID 73345724) is (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide.

What is the SMILES notation for (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide?

The canonical SMILES for (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide is CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(N)=O.

What is the InChIKey of (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide?

The InChIKey is VRJLNIZUDCLYRT-DZYBFUBUSA-N. The full InChI is InChI=1S/C43H57N11O6/c1-3-26(2)37(42(60)53-33(39(57)50-25-36(45)55)21-27-13-6-4-7-14-27)54-41(59)34(22-28-15-8-5-9-16-28)52-40(58)35(23-29-24-49-32-19-11-10-17-30(29)32)51-38(56)31(44)18-12-20-48-43(46)47/h4-11,13-17,19,24,26,31,33-35,37,49H,3,12,18,20-23,25,44H2,1-2H3,(H2,45,55)(H,50,57)(H,51,56)(H,52,58)(H,53,60)(H,54,59)(H4,46,47,48)/t26-,31+,33-,34-,35+,37-/m1/s1.

What are the key properties of (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide?

(2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide has a molecular weight of 824.00 g/mol, XLogP of 0.16, 23 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 73345724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).