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

C28H45N9O8 — CID 15752492

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

(2S,3S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide (PubChem CID 15752492) has the molecular formula C28H45N9O8 and a molecular weight of 635.72 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide
• PubChem CID: 15752492
• Molecular Formula: C28H45N9O8
• Molecular Weight: 635.72 g/mol
• Exact Mass: 635.34
• IUPAC Name: (2S,3S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C28H45N9O8/c1-4-15(2)23(37-25(43)20(34-16(3)39)12-17-7-9-18(40)10-8-17)27(45)33-13-22(41)35-21(14-38)26(44)36-19(24(29)42)6-5-11-32-28(30)31/h7-10,15,19-21,23,38,40H,4-6,11-14H2,1-3H3,(H2,29,42)(H,33,45)(H,34,39)(H,35,41)(H,36,44)(H,37,43)(H4,30,31,32)/t15-,19-,20-,21-,23-/m0/s1
• InChIKey: FWXMBDPQVGQULX-VUUZQCJOSA-N
• XLogP: -3.41
• TPSA: 293.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.72
LogP ≤ 5	-3.41
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)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide (CID 15752492) is (2S,3S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide.

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

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

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

The InChIKey is FWXMBDPQVGQULX-VUUZQCJOSA-N. The full InChI is InChI=1S/C28H45N9O8/c1-4-15(2)23(37-25(43)20(34-16(3)39)12-17-7-9-18(40)10-8-17)27(45)33-13-22(41)35-21(14-38)26(44)36-19(24(29)42)6-5-11-32-28(30)31/h7-10,15,19-21,23,38,40H,4-6,11-14H2,1-3H3,(H2,29,42)(H,33,45)(H,34,39)(H,35,41)(H,36,44)(H,37,43)(H4,30,31,32)/t15-,19-,20-,21-,23-/m0/s1.

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

(2S,3S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide has a molecular weight of 635.72 g/mol, XLogP of -3.41, 19 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide is sourced from PubChem (CID 15752492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).