(2R,3S)-N-[(2S)-5-[[amino(methanesulfonamido)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-4-methyl-2-[(4-methylcyclohexyl)methyl]pentanamide

C25H43N7O6S2 — CID 11124862

IUPAC(2R,3S)-N-[(2S)-5-[[amino(methanesulfonamido)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-4-methyl-2-[(4-methylcyclohexyl)methyl]pentanamide
SMILESCC1CCC(C[C@@H](C(=O)N[C@@H](CCC/N=C(\N)NS(C)(=O)=O)C(=O)Nc2nccs2)[C@H](C(C)C)N(O)C=O)CC1
InChIInChI=1S/C25H43N7O6S2/c1-16(2)21(32(36)15-33)19(14-18-9-7-17(3)8-10-18)22(34)29-20(23(35)30-25-28-12-13-39-25)6-5-11-27-24(26)31-40(4,37)38/h12-13,15-21,36H,5-11,14H2,1-4H3,(H,29,34)(H3,26,27,31)(H,28,30,35)/t17?,18?,19-,20+,21+/m1/s1
InChIKeyZAUSLRXPYLUTHB-KJFGXLEFSA-N
MW601.80 g/mol
LogP1.92
Rot. Bonds15

About (2R,3S)-N-[(2S)-5-[[amino(methanesulfonamido)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-4-methyl-2-[(4-methylcyclohexyl)methyl]pentanamide

(2R,3S)-N-[(2S)-5-[[amino(methanesulfonamido)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-4-methyl-2-[(4-methylcyclohexyl)methyl]pentanamide (PubChem CID 11124862) has the molecular formula C25H43N7O6S2 and a molecular weight of 601.80 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-5-[[amino(methanesulfonamido)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-4-methyl-2-[(4-methylcyclohexyl)methyl]pentanamide.

Molecular Properties

Compound Name(2R,3S)-N-[(2S)-5-[[amino(methanesulfonamido)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-4-methyl-2-[(4-methylcyclohexyl)methyl]pentanamide
PubChem CID11124862
Molecular FormulaC25H43N7O6S2
Molecular Weight601.80 g/mol
Exact Mass601.27
IUPAC Name(2R,3S)-N-[(2S)-5-[[amino(methanesulfonamido)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-4-methyl-2-[(4-methylcyclohexyl)methyl]pentanamide
SMILESCC1CCC(C[C@@H](C(=O)N[C@@H](CCC/N=C(\N)NS(C)(=O)=O)C(=O)Nc2nccs2)[C@H](C(C)C)N(O)C=O)CC1
InChIInChI=1S/C25H43N7O6S2/c1-16(2)21(32(36)15-33)19(14-18-9-7-17(3)8-10-18)22(34)29-20(23(35)30-25-28-12-13-39-25)6-5-11-27-24(26)31-40(4,37)38/h12-13,15-21,36H,5-11,14H2,1-4H3,(H,29,34)(H3,26,27,31)(H,28,30,35)/t17?,18?,19-,20+,21+/m1/s1
InChIKeyZAUSLRXPYLUTHB-KJFGXLEFSA-N
XLogP1.92
TPSA196.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.80
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-6-(methanesulfonamido)-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]hexanamide
CID 44532132
(2R,3S)-N-[(2S)-5-[[amino-(pyridin-2-ylsulfonylamino)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanamide
CID 10886607
(2S,3R)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2R)-5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]hexanamide
CID 135529029
N-[5-[[amino-(pyridin-2-ylsulfonylamino)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-2-[(5-methylthiophen-2-yl)methyl]hexanamide
CID 85356294
(2R,3S)-3-[formyl(hydroxy)amino]-N-[(2S)-5-[methyl-(nitrodiazenyl)amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)hexanamide
CID 90830053
3-[formyl(hydroxy)amino]-N-[6-imino-6-nitramido-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]-2-(2-methylpropyl)hexanamide
CID 136659919
(2S)-2-methyl-N-(1,3-thiazol-2-yl)pentanamide
CID 7302765
benzyl N-[4-methylsulfonyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]carbamate
CID 55787359
(2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide
CID 91185443
2-cyclopentyl-N-(1,3-thiazol-2-yl)propanamide
CID 141028315
2-(4-butylsulfonylphenyl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)propanamide
CID 22315127
(2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-pyridin-2-ylpropyl)hexanamide
CID 91015129

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2S)-5-[[amino(methanesulfonamido)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-4-methyl-2-[(4-methylcyclohexyl)methyl]pentanamide?
The IUPAC name of (2R,3S)-N-[(2S)-5-[[amino(methanesulfonamido)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-4-methyl-2-[(4-methylcyclohexyl)methyl]pentanamide (CID 11124862) is (2R,3S)-N-[(2S)-5-[[amino(methanesulfonamido)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-4-methyl-2-[(4-methylcyclohexyl)methyl]pentanamide.
What is the SMILES notation for (2R,3S)-N-[(2S)-5-[[amino(methanesulfonamido)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-4-methyl-2-[(4-methylcyclohexyl)methyl]pentanamide?
The canonical SMILES for (2R,3S)-N-[(2S)-5-[[amino(methanesulfonamido)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-4-methyl-2-[(4-methylcyclohexyl)methyl]pentanamide is CC1CCC(C[C@@H](C(=O)N[C@@H](CCC/N=C(\N)NS(C)(=O)=O)C(=O)Nc2nccs2)[C@H](C(C)C)N(O)C=O)CC1.
What is the InChIKey of (2R,3S)-N-[(2S)-5-[[amino(methanesulfonamido)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-4-methyl-2-[(4-methylcyclohexyl)methyl]pentanamide?
The InChIKey is ZAUSLRXPYLUTHB-KJFGXLEFSA-N. The full InChI is InChI=1S/C25H43N7O6S2/c1-16(2)21(32(36)15-33)19(14-18-9-7-17(3)8-10-18)22(34)29-20(23(35)30-25-28-12-13-39-25)6-5-11-27-24(26)31-40(4,37)38/h12-13,15-21,36H,5-11,14H2,1-4H3,(H,29,34)(H3,26,27,31)(H,28,30,35)/t17?,18?,19-,20+,21+/m1/s1.
What are the key properties of (2R,3S)-N-[(2S)-5-[[amino(methanesulfonamido)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-4-methyl-2-[(4-methylcyclohexyl)methyl]pentanamide?
(2R,3S)-N-[(2S)-5-[[amino(methanesulfonamido)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-4-methyl-2-[(4-methylcyclohexyl)methyl]pentanamide has a molecular weight of 601.80 g/mol, XLogP of 1.92, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(2S)-5-[[amino(methanesulfonamido)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-4-methyl-2-[(4-methylcyclohexyl)methyl]pentanamide is sourced from PubChem (CID 11124862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).