(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid

C25H39N7O8 — CID 25181327

About (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 25181327) has the molecular formula C25H39N7O8 and a molecular weight of 565.63 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 25181327
• Molecular Formula: C25H39N7O8
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.29
• IUPAC Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C25H39N7O8/c1-14(2)19(32-25(39)40-13-16-8-5-4-6-9-16)22(36)29-15(3)20(34)30-17(10-7-11-28-24(26)27)21(35)31-18(12-33)23(37)38/h4-6,8-9,14-15,17-19,33H,7,10-13H2,1-3H3,(H,29,36)(H,30,34)(H,31,35)(H,32,39)(H,37,38)(H4,26,27,28)/t15-,17-,18-,19?/m0/s1
• InChIKey: MYNPKTBCMZNQHW-PYUTUISCSA-N
• XLogP: -1.46
• TPSA: 247.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	-1.46
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)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid (CID 25181327) is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid is CC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is MYNPKTBCMZNQHW-PYUTUISCSA-N. The full InChI is InChI=1S/C25H39N7O8/c1-14(2)19(32-25(39)40-13-16-8-5-4-6-9-16)22(36)29-15(3)20(34)30-17(10-7-11-28-24(26)27)21(35)31-18(12-33)23(37)38/h4-6,8-9,14-15,17-19,33H,7,10-13H2,1-3H3,(H,29,36)(H,30,34)(H,31,35)(H,32,39)(H,37,38)(H4,26,27,28)/t15-,17-,18-,19?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 565.63 g/mol, XLogP of -1.46, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 25181327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).