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

C27H37FN8O5 — CID 15101727

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

(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 15101727) has the molecular formula C27H37FN8O5 and a molecular weight of 572.64 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 15101727
• Molecular Formula: C27H37FN8O5
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.29
• IUPAC Name: (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: NC(=O)CCNC(=O)[C@H](Cc1ccccc1F)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1
• InChI: InChI=1S/C27H37FN8O5/c28-19-5-2-1-4-17(19)15-22(25(40)33-13-11-23(30)38)36-26(41)21(6-3-12-34-27(31)32)35-24(39)20(29)14-16-7-9-18(37)10-8-16/h1-2,4-5,7-10,20-22,37H,3,6,11-15,29H2,(H2,30,38)(H,33,40)(H,35,39)(H,36,41)(H4,31,32,34)/t20-,21+,22-/m0/s1
• InChIKey: COGHWOQFAGEFRV-BDTNDASRSA-N
• XLogP: -1.34
• TPSA: 241.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	8
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)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 15101727) is (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

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

The canonical SMILES for (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is NC(=O)CCNC(=O)[C@H](Cc1ccccc1F)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1.

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

The InChIKey is COGHWOQFAGEFRV-BDTNDASRSA-N. The full InChI is InChI=1S/C27H37FN8O5/c28-19-5-2-1-4-17(19)15-22(25(40)33-13-11-23(30)38)36-26(41)21(6-3-12-34-27(31)32)35-24(39)20(29)14-16-7-9-18(37)10-8-16/h1-2,4-5,7-10,20-22,37H,3,6,11-15,29H2,(H2,30,38)(H,33,40)(H,35,39)(H,36,41)(H4,31,32,34)/t20-,21+,22-/m0/s1.

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

(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 572.64 g/mol, XLogP of -1.34, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 15101727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).