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

C27H46N10O6S — CID 118721655

IUPAC(2S)-2-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]butanediamide
SMILESCC(=O)N[C@@H](CC(N)=O)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
InChIInChI=1S/C27H46N10O6S/c1-15(2)13-19(24(42)35-17(8-6-10-33-27(30)31)22(40)26-32-11-12-44-26)37-23(41)18(7-4-5-9-28)36-25(43)20(14-21(29)39)34-16(3)38/h11-12,15,17-20H,4-10,13-14,28H2,1-3H3,(H2,29,39)(H,34,38)(H,35,42)(H,36,43)(H,37,41)(H4,30,31,33)/t17-,18-,19-,20-/m0/s1
InChIKeyZRJSFZXXCBTZHR-MUGJNUQGSA-N
MW638.80 g/mol
LogP-1.61
Rot. Bonds21

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

(2S)-2-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]butanediamide (PubChem CID 118721655) has the molecular formula C27H46N10O6S and a molecular weight of 638.80 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]butanediamide
PubChem CID118721655
Molecular FormulaC27H46N10O6S
Molecular Weight638.80 g/mol
Exact Mass638.33
IUPAC Name(2S)-2-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]butanediamide
SMILESCC(=O)N[C@@H](CC(N)=O)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
InChIInChI=1S/C27H46N10O6S/c1-15(2)13-19(24(42)35-17(8-6-10-33-27(30)31)22(40)26-32-11-12-44-26)37-23(41)18(7-4-5-9-28)36-25(43)20(14-21(29)39)34-16(3)38/h11-12,15,17-20H,4-10,13-14,28H2,1-3H3,(H2,29,39)(H,34,38)(H,35,42)(H,36,43)(H,37,41)(H4,30,31,33)/t17-,18-,19-,20-/m0/s1
InChIKeyZRJSFZXXCBTZHR-MUGJNUQGSA-N
XLogP-1.61
TPSA279.87 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 5-1.61
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-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]butanediamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]butanediamide (CID 118721655) is (2S)-2-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]butanediamide is CC(=O)N[C@@H](CC(N)=O)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.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]butanediamide?
The InChIKey is ZRJSFZXXCBTZHR-MUGJNUQGSA-N. The full InChI is InChI=1S/C27H46N10O6S/c1-15(2)13-19(24(42)35-17(8-6-10-33-27(30)31)22(40)26-32-11-12-44-26)37-23(41)18(7-4-5-9-28)36-25(43)20(14-21(29)39)34-16(3)38/h11-12,15,17-20H,4-10,13-14,28H2,1-3H3,(H2,29,39)(H,34,38)(H,35,42)(H,36,43)(H,37,41)(H4,30,31,33)/t17-,18-,19-,20-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]butanediamide?
(2S)-2-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]butanediamide has a molecular weight of 638.80 g/mol, XLogP of -1.61, 21 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]butanediamide is sourced from PubChem (CID 118721655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).