(2S,3S)-N-[2-[[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide

C26H45N9O6 — CID 10257623

About (2S,3S)-N-[2-[[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide

(2S,3S)-N-[2-[[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide (PubChem CID 10257623) has the molecular formula C26H45N9O6 and a molecular weight of 579.70 g/mol. Its IUPAC name is (2S,3S)-N-[2-[[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[2-[[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide
• PubChem CID: 10257623
• Molecular Formula: C26H45N9O6
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.35
• IUPAC Name: (2S,3S)-N-[2-[[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CO)CN[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C26H45N9O6/c1-3-15(2)22(35-24(40)19(27)11-16-6-8-18(37)9-7-16)25(41)33-13-21(38)34-17(14-36)12-32-20(23(28)39)5-4-10-31-26(29)30/h6-9,15,17,19-20,22,32,36-37H,3-5,10-14,27H2,1-2H3,(H2,28,39)(H,33,41)(H,34,38)(H,35,40)(H4,29,30,31)/t15-,17+,19-,20-,22-/m0/s1
• InChIKey: CVSXFTRRMQMWLE-VEQFOHNZSA-N
• XLogP: -3.12
• TPSA: 273.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	-3.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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,3S)-N-[2-[[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide?

The IUPAC name of (2S,3S)-N-[2-[[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide (CID 10257623) is (2S,3S)-N-[2-[[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-N-[2-[[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-N-[2-[[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CO)CN[C@@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of (2S,3S)-N-[2-[[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide?

The InChIKey is CVSXFTRRMQMWLE-VEQFOHNZSA-N. The full InChI is InChI=1S/C26H45N9O6/c1-3-15(2)22(35-24(40)19(27)11-16-6-8-18(37)9-7-16)25(41)33-13-21(38)34-17(14-36)12-32-20(23(28)39)5-4-10-31-26(29)30/h6-9,15,17,19-20,22,32,36-37H,3-5,10-14,27H2,1-2H3,(H2,28,39)(H,33,41)(H,34,38)(H,35,40)(H4,29,30,31)/t15-,17+,19-,20-,22-/m0/s1.

What are the key properties of (2S,3S)-N-[2-[[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide?

(2S,3S)-N-[2-[[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide has a molecular weight of 579.70 g/mol, XLogP of -3.12, 19 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[2-[[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide is sourced from PubChem (CID 10257623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).