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

C26H35N7O4 — CID 70109013

IUPACmethyl 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
SMILESCOC(=O)N[C@H](C(=O)NC(Cc1ccccc1)C(O)CN(N)Cc1ccc(-n2cncn2)cc1)C(C)C
InChIInChI=1S/C26H35N7O4/c1-18(2)24(31-26(36)37-3)25(35)30-22(13-19-7-5-4-6-8-19)23(34)15-32(27)14-20-9-11-21(12-10-20)33-17-28-16-29-33/h4-12,16-18,22-24,34H,13-15,27H2,1-3H3,(H,30,35)(H,31,36)/t22?,23?,24-/m0/s1
InChIKeyBFXGHWOIFWWXSZ-VHYCJAOWSA-N
MW509.61 g/mol
LogP1.41
Rot. Bonds12

About 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

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 (PubChem CID 70109013) has the molecular formula C26H35N7O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID70109013
Molecular FormulaC26H35N7O4
Molecular Weight509.61 g/mol
Exact Mass509.28
IUPAC Namemethyl 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
SMILESCOC(=O)N[C@H](C(=O)NC(Cc1ccccc1)C(O)CN(N)Cc1ccc(-n2cncn2)cc1)C(C)C
InChIInChI=1S/C26H35N7O4/c1-18(2)24(31-26(36)37-3)25(35)30-22(13-19-7-5-4-6-8-19)23(34)15-32(27)14-20-9-11-21(12-10-20)33-17-28-16-29-33/h4-12,16-18,22-24,34H,13-15,27H2,1-3H3,(H,30,35)(H,31,36)/t22?,23?,24-/m0/s1
InChIKeyBFXGHWOIFWWXSZ-VHYCJAOWSA-N
XLogP1.41
TPSA147.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 23382075
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
methyl N-[(2S,3S)-1-[[3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-pyrrolidin-1-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 70106628
methyl N-[(2S)-1-[[(3S)-4-[amino-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 149291903
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyrrolidin-1-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 23382071
[(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 68687987
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
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-[[(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
tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate
CID 70090197
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]carbamate
CID 33313221

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@H](C(=O)NC(Cc1ccccc1)C(O)CN(N)Cc1ccc(-n2cncn2)cc1)C(C)C.
What is the InChIKey of 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?
The InChIKey is BFXGHWOIFWWXSZ-VHYCJAOWSA-N. The full InChI is InChI=1S/C26H35N7O4/c1-18(2)24(31-26(36)37-3)25(35)30-22(13-19-7-5-4-6-8-19)23(34)15-32(27)14-20-9-11-21(12-10-20)33-17-28-16-29-33/h4-12,16-18,22-24,34H,13-15,27H2,1-3H3,(H,30,35)(H,31,36)/t22?,23?,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 509.61 g/mol, XLogP of 1.41, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70109013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).