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

C28H40N8O7 — CID 22876438

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

(2R)-N-[2-[[(2S)-1-amino-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 22876438) has the molecular formula C28H40N8O7 and a molecular weight of 600.68 g/mol. Its IUPAC name is (2R)-N-[2-[[(2S)-1-amino-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2R)-N-[2-[[(2S)-1-amino-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 22876438
• Molecular Formula: C28H40N8O7
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.30
• IUPAC Name: (2R)-N-[2-[[(2S)-1-amino-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
• SMILES: COc1ccc(C[C@H](NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)cc1OC
• InChI: InChI=1S/C28H40N8O7/c1-42-22-10-7-17(14-23(22)43-2)13-21(25(30)39)35-24(38)15-34-27(41)20(4-3-11-33-28(31)32)36-26(40)19(29)12-16-5-8-18(37)9-6-16/h5-10,14,19-21,37H,3-4,11-13,15,29H2,1-2H3,(H2,30,39)(H,34,41)(H,35,38)(H,36,40)(H4,31,32,33)/t19-,20+,21-/m0/s1
• InChIKey: IFXDHQKBWNERCR-HBMCJLEFSA-N
• XLogP: -1.85
• TPSA: 259.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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-[[(2S)-1-amino-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2R)-N-[2-[[(2S)-1-amino-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 22876438) is (2R)-N-[2-[[(2S)-1-amino-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

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

The canonical SMILES for (2R)-N-[2-[[(2S)-1-amino-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide is COc1ccc(C[C@H](NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)cc1OC.

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

The InChIKey is IFXDHQKBWNERCR-HBMCJLEFSA-N. The full InChI is InChI=1S/C28H40N8O7/c1-42-22-10-7-17(14-23(22)43-2)13-21(25(30)39)35-24(38)15-34-27(41)20(4-3-11-33-28(31)32)36-26(40)19(29)12-16-5-8-18(37)9-6-16/h5-10,14,19-21,37H,3-4,11-13,15,29H2,1-2H3,(H2,30,39)(H,34,41)(H,35,38)(H,36,40)(H4,31,32,33)/t19-,20+,21-/m0/s1.

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

(2R)-N-[2-[[(2S)-1-amino-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 600.68 g/mol, XLogP of -1.85, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-[[(2S)-1-amino-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 22876438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).