(2S)-N-[(2S)-1-[[(2S)-1-amino-3-[4-(hydroxymethyl)phenyl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide

C44H76N14O10 — CID 58895786

About (2S)-N-[(2S)-1-[[(2S)-1-amino-3-[4-(hydroxymethyl)phenyl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide

(2S)-N-[(2S)-1-[[(2S)-1-amino-3-[4-(hydroxymethyl)phenyl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide (PubChem CID 58895786) has the molecular formula C44H76N14O10 and a molecular weight of 961.18 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-amino-3-[4-(hydroxymethyl)phenyl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-amino-3-[4-(hydroxymethyl)phenyl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide
• PubChem CID: 58895786
• Molecular Formula: C44H76N14O10
• Molecular Weight: 961.18 g/mol
• Exact Mass: 960.59
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-amino-3-[4-(hydroxymethyl)phenyl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide
• SMILES: CC(C)C[C@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(CO)cc1)C(N)=O)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C44H76N14O10/c1-23(2)20-25(5)37(63)56-34(24(3)4)40(66)57-35(26(6)60)41(67)53-29(10-8-18-51-43(47)48)38(64)54-30(16-17-33(45)61)42(68)58(7)32(11-9-19-52-44(49)50)39(65)55-31(36(46)62)21-27-12-14-28(22-59)15-13-27/h12-15,23-26,29-32,34-35,59-60H,8-11,16-22H2,1-7H3,(H2,45,61)(H2,46,62)(H,53,67)(H,54,64)(H,55,65)(H,56,63)(H,57,66)(H4,47,48,51)(H4,49,50,52)/t25-,26+,29-,30-,31-,32-,34-,35-/m0/s1
• InChIKey: UZWBLYCFZXMVRV-IDBRVYLJSA-N
• XLogP: -3.45
• TPSA: 421.25 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.18
LogP ≤ 5	-3.45
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

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-[[(2S)-1-amino-3-[4-(hydroxymethyl)phenyl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-amino-3-[4-(hydroxymethyl)phenyl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide (CID 58895786) is (2S)-N-[(2S)-1-[[(2S)-1-amino-3-[4-(hydroxymethyl)phenyl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-amino-3-[4-(hydroxymethyl)phenyl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-amino-3-[4-(hydroxymethyl)phenyl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide is CC(C)C[C@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(CO)cc1)C(N)=O)[C@@H](C)O)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-amino-3-[4-(hydroxymethyl)phenyl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide?

The InChIKey is UZWBLYCFZXMVRV-IDBRVYLJSA-N. The full InChI is InChI=1S/C44H76N14O10/c1-23(2)20-25(5)37(63)56-34(24(3)4)40(66)57-35(26(6)60)41(67)53-29(10-8-18-51-43(47)48)38(64)54-30(16-17-33(45)61)42(68)58(7)32(11-9-19-52-44(49)50)39(65)55-31(36(46)62)21-27-12-14-28(22-59)15-13-27/h12-15,23-26,29-32,34-35,59-60H,8-11,16-22H2,1-7H3,(H2,45,61)(H2,46,62)(H,53,67)(H,54,64)(H,55,65)(H,56,63)(H,57,66)(H4,47,48,51)(H4,49,50,52)/t25-,26+,29-,30-,31-,32-,34-,35-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-amino-3-[4-(hydroxymethyl)phenyl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide?

(2S)-N-[(2S)-1-[[(2S)-1-amino-3-[4-(hydroxymethyl)phenyl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide has a molecular weight of 961.18 g/mol, XLogP of -3.45, 31 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-amino-3-[4-(hydroxymethyl)phenyl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide is sourced from PubChem (CID 58895786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).