(2R)-N-[2-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-ethylamino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide

C28H39ClN8O5 — CID 73345419

About (2R)-N-[2-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-ethylamino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide

(2R)-N-[2-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-ethylamino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 73345419) has the molecular formula C28H39ClN8O5 and a molecular weight of 603.12 g/mol. Its IUPAC name is (2R)-N-[2-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-ethylamino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2R)-N-[2-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-ethylamino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 73345419
• Molecular Formula: C28H39ClN8O5
• Molecular Weight: 603.12 g/mol
• Exact Mass: 602.27
• IUPAC Name: (2R)-N-[2-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-ethylamino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
• SMILES: CCN(C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](Cc1ccc(Cl)cc1)C(N)=O
• InChI: InChI=1S/C28H39ClN8O5/c1-2-37(23(25(31)40)15-18-5-9-19(29)10-6-18)24(39)16-35-27(42)22(4-3-13-34-28(32)33)36-26(41)21(30)14-17-7-11-20(38)12-8-17/h5-12,21-23,38H,2-4,13-16,30H2,1H3,(H2,31,40)(H,35,42)(H,36,41)(H4,32,33,34)/t21-,22+,23+/m0/s1
• InChIKey: RPKZIUAQPPCFRG-YTFSRNRJSA-N
• XLogP: -0.48
• TPSA: 232.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.12
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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)-N-[2-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-ethylamino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2R)-N-[2-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-ethylamino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 73345419) is (2R)-N-[2-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-ethylamino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2R)-N-[2-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-ethylamino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2R)-N-[2-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-ethylamino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide is CCN(C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](Cc1ccc(Cl)cc1)C(N)=O.

What is the InChIKey of (2R)-N-[2-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-ethylamino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is RPKZIUAQPPCFRG-YTFSRNRJSA-N. The full InChI is InChI=1S/C28H39ClN8O5/c1-2-37(23(25(31)40)15-18-5-9-19(29)10-6-18)24(39)16-35-27(42)22(4-3-13-34-28(32)33)36-26(41)21(30)14-17-7-11-20(38)12-8-17/h5-12,21-23,38H,2-4,13-16,30H2,1H3,(H2,31,40)(H,35,42)(H,36,41)(H4,32,33,34)/t21-,22+,23+/m0/s1.

What are the key properties of (2R)-N-[2-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-ethylamino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

(2R)-N-[2-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-ethylamino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 603.12 g/mol, XLogP of -0.48, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-ethylamino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 73345419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).