(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid

C35H57N9O7 — CID 44587434

About (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid (PubChem CID 44587434) has the molecular formula C35H57N9O7 and a molecular weight of 715.90 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 44587434
• Molecular Formula: C35H57N9O7
• Molecular Weight: 715.90 g/mol
• Exact Mass: 715.44
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
• SMILES: CC[C@H](C)C(NC(=O)[C@H](CC1CC1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C35H57N9O7/c1-5-21(4)29(44-32(48)26(18-23-13-14-23)42-30(46)24(36)17-22-10-7-6-8-11-22)33(49)40-19-28(45)41-25(12-9-15-39-35(37)38)31(47)43-27(34(50)51)16-20(2)3/h6-8,10-11,20-21,23-27,29H,5,9,12-19,36H2,1-4H3,(H,40,49)(H,41,45)(H,42,46)(H,43,47)(H,44,48)(H,50,51)(H4,37,38,39)/t21-,24-,25-,26-,27-,29?/m0/s1
• InChIKey: RCSALSKUUAULNH-SQNJIGLFSA-N
• XLogP: -0.36
• TPSA: 273.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.90
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	9
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)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid (CID 44587434) is (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)C(NC(=O)[C@H](CC1CC1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is RCSALSKUUAULNH-SQNJIGLFSA-N. The full InChI is InChI=1S/C35H57N9O7/c1-5-21(4)29(44-32(48)26(18-23-13-14-23)42-30(46)24(36)17-22-10-7-6-8-11-22)33(49)40-19-28(45)41-25(12-9-15-39-35(37)38)31(47)43-27(34(50)51)16-20(2)3/h6-8,10-11,20-21,23-27,29H,5,9,12-19,36H2,1-4H3,(H,40,49)(H,41,45)(H,42,46)(H,43,47)(H,44,48)(H,50,51)(H4,37,38,39)/t21-,24-,25-,26-,27-,29?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 715.90 g/mol, XLogP of -0.36, 23 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 44587434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).