(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-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 58895798

About (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-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-methoxyphenyl)-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 58895798) 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-methoxyphenyl)-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-methoxyphenyl)-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: 58895798
• Molecular Formula: C44H76N14O10
• Molecular Weight: 961.18 g/mol
• Exact Mass: 960.59
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-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: COc1ccc(C[C@H](NC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)CC(C)C)C(C)C)[C@@H](C)O)C(N)=O)cc1
• InChI: InChI=1S/C44H76N14O10/c1-23(2)21-25(5)37(62)56-34(24(3)4)40(65)57-35(26(6)59)41(66)53-29(11-9-19-51-43(47)48)38(63)54-30(17-18-33(45)60)42(67)58(7)32(12-10-20-52-44(49)50)39(64)55-31(36(46)61)22-27-13-15-28(68-8)16-14-27/h13-16,23-26,29-32,34-35,59H,9-12,17-22H2,1-8H3,(H2,45,60)(H2,46,61)(H,53,66)(H,54,63)(H,55,64)(H,56,62)(H,57,65)(H4,47,48,51)(H4,49,50,52)/t25-,26+,29-,30-,31-,32-,34-,35-/m0/s1
• InChIKey: RHONSONPSJCLFB-IDBRVYLJSA-N
• XLogP: -2.93
• TPSA: 410.25 Ų
• H-Bond Donors: 12
• 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	-2.93
H-Bond Donors ≤ 5	12
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-methoxyphenyl)-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-methoxyphenyl)-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 58895798) is (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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 COc1ccc(C[C@H](NC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)CC(C)C)C(C)C)[C@@H](C)O)C(N)=O)cc1.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-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 RHONSONPSJCLFB-IDBRVYLJSA-N. The full InChI is InChI=1S/C44H76N14O10/c1-23(2)21-25(5)37(62)56-34(24(3)4)40(65)57-35(26(6)59)41(66)53-29(11-9-19-51-43(47)48)38(63)54-30(17-18-33(45)60)42(67)58(7)32(12-10-20-52-44(49)50)39(64)55-31(36(46)61)22-27-13-15-28(68-8)16-14-27/h13-16,23-26,29-32,34-35,59H,9-12,17-22H2,1-8H3,(H2,45,60)(H2,46,61)(H,53,66)(H,54,63)(H,55,64)(H,56,62)(H,57,65)(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-methoxyphenyl)-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-methoxyphenyl)-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 -2.93, 31 rotatable bonds, 12 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-methoxyphenyl)-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 58895798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).