(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide

C27H47N9O6S — CID 118721657

IUPAC(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1)[C@@H](C)O
InChIInChI=1S/C27H47N9O6S/c1-15(2)14-20(24(41)34-18(9-7-11-32-27(29)30)22(39)26-31-12-13-43-26)36-23(40)19(8-5-6-10-28)35-25(42)21(16(3)37)33-17(4)38/h12-13,15-16,18-21,37H,5-11,14,28H2,1-4H3,(H,33,38)(H,34,41)(H,35,42)(H,36,40)(H4,29,30,32)/t16-,18+,19+,20+,21+/m1/s1
InChIKeyVFNBZASFQVJNJZ-GVVDHYSOSA-N
MW625.80 g/mol
LogP-1.11
Rot. Bonds20

About (2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide

(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide (PubChem CID 118721657) has the molecular formula C27H47N9O6S and a molecular weight of 625.80 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
PubChem CID118721657
Molecular FormulaC27H47N9O6S
Molecular Weight625.80 g/mol
Exact Mass625.34
IUPAC Name(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1)[C@@H](C)O
InChIInChI=1S/C27H47N9O6S/c1-15(2)14-20(24(41)34-18(9-7-11-32-27(29)30)22(39)26-31-12-13-43-26)36-23(40)19(8-5-6-10-28)35-25(42)21(16(3)37)33-17(4)38/h12-13,15-16,18-21,37H,5-11,14,28H2,1-4H3,(H,33,38)(H,34,41)(H,35,42)(H,36,40)(H4,29,30,32)/t16-,18+,19+,20+,21+/m1/s1
InChIKeyVFNBZASFQVJNJZ-GVVDHYSOSA-N
XLogP-1.11
TPSA257.01 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.80
LogP ≤ 5-1.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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'}

Analyze (2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?
The IUPAC name of (2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide (CID 118721657) is (2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?
The canonical SMILES for (2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide is CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1)[C@@H](C)O.
What is the InChIKey of (2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?
The InChIKey is VFNBZASFQVJNJZ-GVVDHYSOSA-N. The full InChI is InChI=1S/C27H47N9O6S/c1-15(2)14-20(24(41)34-18(9-7-11-32-27(29)30)22(39)26-31-12-13-43-26)36-23(40)19(8-5-6-10-28)35-25(42)21(16(3)37)33-17(4)38/h12-13,15-16,18-21,37H,5-11,14,28H2,1-4H3,(H,33,38)(H,34,41)(H,35,42)(H,36,40)(H4,29,30,32)/t16-,18+,19+,20+,21+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?
(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide has a molecular weight of 625.80 g/mol, XLogP of -1.11, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 118721657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).