(2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[bis[(4-hydroxyphenyl)methyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide

C34H44N8O6 — CID 11093566

About (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[bis[(4-hydroxyphenyl)methyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide

(2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[bis[(4-hydroxyphenyl)methyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 11093566) has the molecular formula C34H44N8O6 and a molecular weight of 660.78 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[bis[(4-hydroxyphenyl)methyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[bis[(4-hydroxyphenyl)methyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 11093566
• Molecular Formula: C34H44N8O6
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.34
• IUPAC Name: (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[bis[(4-hydroxyphenyl)methyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide
• SMILES: NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN(Cc1ccc(O)cc1)Cc1ccc(O)cc1
• InChI: InChI=1S/C34H44N8O6/c35-30(45)16-18-38-32(47)29(19-23-5-2-1-3-6-23)41-33(48)28(7-4-17-39-34(36)37)40-31(46)22-42(20-24-8-12-26(43)13-9-24)21-25-10-14-27(44)15-11-25/h1-3,5-6,8-15,28-29,43-44H,4,7,16-22H2,(H2,35,45)(H,38,47)(H,40,46)(H,41,48)(H4,36,37,39)/t28-,29-/m0/s1
• InChIKey: KRMGJZWCCMAUBZ-VMPREFPWSA-N
• XLogP: 0.36
• TPSA: 238.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.78
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	8
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 (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[bis[(4-hydroxyphenyl)methyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[bis[(4-hydroxyphenyl)methyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 11093566) is (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[bis[(4-hydroxyphenyl)methyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[bis[(4-hydroxyphenyl)methyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[bis[(4-hydroxyphenyl)methyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide is NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN(Cc1ccc(O)cc1)Cc1ccc(O)cc1.

What is the InChIKey of (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[bis[(4-hydroxyphenyl)methyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is KRMGJZWCCMAUBZ-VMPREFPWSA-N. The full InChI is InChI=1S/C34H44N8O6/c35-30(45)16-18-38-32(47)29(19-23-5-2-1-3-6-23)41-33(48)28(7-4-17-39-34(36)37)40-31(46)22-42(20-24-8-12-26(43)13-9-24)21-25-10-14-27(44)15-11-25/h1-3,5-6,8-15,28-29,43-44H,4,7,16-22H2,(H2,35,45)(H,38,47)(H,40,46)(H,41,48)(H4,36,37,39)/t28-,29-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[bis[(4-hydroxyphenyl)methyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide?

(2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[bis[(4-hydroxyphenyl)methyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 660.78 g/mol, XLogP of 0.36, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[bis[(4-hydroxyphenyl)methyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 11093566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).