(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-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]-methylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]pentanediamide

C43H74N14O10 — CID 58672641

About (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-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]-methylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]pentanediamide

(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-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]-methylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]pentanediamide (PubChem CID 58672641) has the molecular formula C43H74N14O10 and a molecular weight of 947.15 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-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]-methylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-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]-methylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]pentanediamide
• PubChem CID: 58672641
• Molecular Formula: C43H74N14O10
• Molecular Weight: 947.15 g/mol
• Exact Mass: 946.57
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-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]-methylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]pentanediamide
• SMILES: CC(C)C[C@H](C)C(=O)N(C)[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@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C43H74N14O10/c1-22(2)20-24(5)41(67)57(7)34(23(3)4)40(66)56-33(25(6)58)39(65)54-29(11-9-19-51-43(48)49)36(62)53-30(16-17-32(44)60)38(64)52-28(10-8-18-50-42(46)47)37(63)55-31(35(45)61)21-26-12-14-27(59)15-13-26/h12-15,22-25,28-31,33-34,58-59H,8-11,16-21H2,1-7H3,(H2,44,60)(H2,45,61)(H,52,64)(H,53,62)(H,54,65)(H,55,63)(H,56,66)(H4,46,47,50)(H4,48,49,51)/t24-,25+,28-,29-,30-,31-,33-,34-/m0/s1
• InChIKey: ZPKUALZFTWMIMM-CEVGSMSSSA-N
• XLogP: -3.24
• TPSA: 421.25 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.15
LogP ≤ 5	-3.24
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-hydroxyphenyl)-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]-methylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-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]-methylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]pentanediamide (CID 58672641) is (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-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]-methylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-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]-methylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-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]-methylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]pentanediamide is CC(C)C[C@H](C)C(=O)N(C)[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@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)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-hydroxyphenyl)-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]-methylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]pentanediamide?

The InChIKey is ZPKUALZFTWMIMM-CEVGSMSSSA-N. The full InChI is InChI=1S/C43H74N14O10/c1-22(2)20-24(5)41(67)57(7)34(23(3)4)40(66)56-33(25(6)58)39(65)54-29(11-9-19-51-43(48)49)36(62)53-30(16-17-32(44)60)38(64)52-28(10-8-18-50-42(46)47)37(63)55-31(35(45)61)21-26-12-14-27(59)15-13-26/h12-15,22-25,28-31,33-34,58-59H,8-11,16-21H2,1-7H3,(H2,44,60)(H2,45,61)(H,52,64)(H,53,62)(H,54,65)(H,55,63)(H,56,66)(H4,46,47,50)(H4,48,49,51)/t24-,25+,28-,29-,30-,31-,33-,34-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-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]-methylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]pentanediamide?

(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-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]-methylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]pentanediamide has a molecular weight of 947.15 g/mol, XLogP of -3.24, 30 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-hydroxyphenyl)-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]-methylamino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]pentanediamide is sourced from PubChem (CID 58672641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).