methyl N-[(2S)-1-[[(2S,3S)-4-[[amino-[4-(1,3-thiazol-5-yl)phenyl]methyl]-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C35H48N6O7S — CID 86753455

IUPACmethyl N-[(2S)-1-[[(2S,3S)-4-[[amino-[4-(1,3-thiazol-5-yl)phenyl]methyl]-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](C(=O)N(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(N)c1ccc(-c2cncs2)cc1)C(C)C
InChIInChI=1S/C35H48N6O7S/c1-7-48-35(46)40-30(22(4)5)33(44)41(31(36)25-15-13-24(14-16-25)28-18-37-20-49-28)19-27(42)26(17-23-11-9-8-10-12-23)38-32(43)29(21(2)3)39-34(45)47-6/h8-16,18,20-22,26-27,29-31,42H,7,17,19,36H2,1-6H3,(H,38,43)(H,39,45)(H,40,46)/t26-,27-,29-,30-,31?/m0/s1
InChIKeyBOJFPAXDHHUNFQ-HOTZMLKNSA-N
MW696.87 g/mol
LogP3.84
Rot. Bonds16

About methyl N-[(2S)-1-[[(2S,3S)-4-[[amino-[4-(1,3-thiazol-5-yl)phenyl]methyl]-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S,3S)-4-[[amino-[4-(1,3-thiazol-5-yl)phenyl]methyl]-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 86753455) has the molecular formula C35H48N6O7S and a molecular weight of 696.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S)-4-[[amino-[4-(1,3-thiazol-5-yl)phenyl]methyl]-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(2S,3S)-4-[[amino-[4-(1,3-thiazol-5-yl)phenyl]methyl]-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID86753455
Molecular FormulaC35H48N6O7S
Molecular Weight696.87 g/mol
Exact Mass696.33
IUPAC Namemethyl N-[(2S)-1-[[(2S,3S)-4-[[amino-[4-(1,3-thiazol-5-yl)phenyl]methyl]-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](C(=O)N(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(N)c1ccc(-c2cncs2)cc1)C(C)C
InChIInChI=1S/C35H48N6O7S/c1-7-48-35(46)40-30(22(4)5)33(44)41(31(36)25-15-13-24(14-16-25)28-18-37-20-49-28)19-27(42)26(17-23-11-9-8-10-12-23)38-32(43)29(21(2)3)39-34(45)47-6/h8-16,18,20-22,26-27,29-31,42H,7,17,19,36H2,1-6H3,(H,38,43)(H,39,45)(H,40,46)/t26-,27-,29-,30-,31?/m0/s1
InChIKeyBOJFPAXDHHUNFQ-HOTZMLKNSA-N
XLogP3.84
TPSA185.21 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.87
LogP ≤ 53.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[[(2S,3S)-4-[[amino-[4-(1,3-thiazol-5-yl)phenyl]methyl]-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S,3S)-1-[[(2S,3S)-4-[amino-[[4-(1,3-thiazol-5-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 66578001
methyl N-[(2S)-1-[[(3S)-3-hydroxy-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59954567
tert-butyl N-[amino-[4-(diethylamino)phenyl]methyl]-N-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-4-phenylbutyl]carbamate
CID 172811130
tert-butyl N-[(2S)-1-[[(2S)-4-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67709329
methyl N-[1-[[3,4-dihydroxy-5-[[3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-pyridin-4-ylcarbamate
CID 21148484
methyl N-[(2S)-1-[[4-[amino-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70109013
benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate
CID 70090197
1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-[[(2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1-phenyl-6-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 22868005
1,3-thiazol-5-ylmethyl N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 22862844
benzyl N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3011040
methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 66832524

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,3S)-4-[[amino-[4-(1,3-thiazol-5-yl)phenyl]methyl]-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(2S,3S)-4-[[amino-[4-(1,3-thiazol-5-yl)phenyl]methyl]-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 86753455) is methyl N-[(2S)-1-[[(2S,3S)-4-[[amino-[4-(1,3-thiazol-5-yl)phenyl]methyl]-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(2S,3S)-4-[[amino-[4-(1,3-thiazol-5-yl)phenyl]methyl]-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(2S,3S)-4-[[amino-[4-(1,3-thiazol-5-yl)phenyl]methyl]-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(=O)N[C@H](C(=O)N(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(N)c1ccc(-c2cncs2)cc1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[[(2S,3S)-4-[[amino-[4-(1,3-thiazol-5-yl)phenyl]methyl]-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BOJFPAXDHHUNFQ-HOTZMLKNSA-N. The full InChI is InChI=1S/C35H48N6O7S/c1-7-48-35(46)40-30(22(4)5)33(44)41(31(36)25-15-13-24(14-16-25)28-18-37-20-49-28)19-27(42)26(17-23-11-9-8-10-12-23)38-32(43)29(21(2)3)39-34(45)47-6/h8-16,18,20-22,26-27,29-31,42H,7,17,19,36H2,1-6H3,(H,38,43)(H,39,45)(H,40,46)/t26-,27-,29-,30-,31?/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[(2S,3S)-4-[[amino-[4-(1,3-thiazol-5-yl)phenyl]methyl]-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[[(2S,3S)-4-[[amino-[4-(1,3-thiazol-5-yl)phenyl]methyl]-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 696.87 g/mol, XLogP of 3.84, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(2S,3S)-4-[[amino-[4-(1,3-thiazol-5-yl)phenyl]methyl]-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86753455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).