tert-butyl-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(furo[2,3-b]pyridin-2-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C40H53N5O8 — CID 57366321

IUPACtert-butyl-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(furo[2,3-b]pyridin-2-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](NC(=O)OCc1cc2cccnc2o1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C40H53N5O8/c1-39(2,3)34(44-37(49)52-25-29-22-28-18-13-19-42-36(28)53-29)35(48)43-30(20-26-14-9-7-10-15-26)32(46)23-41-24-33(47)31(21-27-16-11-8-12-17-27)45(38(50)51)40(4,5)6/h7-19,22,30-34,41,46-47H,20-21,23-25H2,1-6H3,(H,43,48)(H,44,49)(H,50,51)/t30-,31-,32+,33+,34+/m0/s1
InChIKeyRANSMMQRXAZURA-VHFAWWBMSA-N
MW731.89 g/mol
LogP4.90
Rot. Bonds16

About tert-butyl-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(furo[2,3-b]pyridin-2-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

tert-butyl-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(furo[2,3-b]pyridin-2-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 57366321) has the molecular formula C40H53N5O8 and a molecular weight of 731.89 g/mol. Its IUPAC name is tert-butyl-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(furo[2,3-b]pyridin-2-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(furo[2,3-b]pyridin-2-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID57366321
Molecular FormulaC40H53N5O8
Molecular Weight731.89 g/mol
Exact Mass731.39
IUPAC Nametert-butyl-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(furo[2,3-b]pyridin-2-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](NC(=O)OCc1cc2cccnc2o1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C40H53N5O8/c1-39(2,3)34(44-37(49)52-25-29-22-28-18-13-19-42-36(28)53-29)35(48)43-30(20-26-14-9-7-10-15-26)32(46)23-41-24-33(47)31(21-27-16-11-8-12-17-27)45(38(50)51)40(4,5)6/h7-19,22,30-34,41,46-47H,20-21,23-25H2,1-6H3,(H,43,48)(H,44,49)(H,50,51)/t30-,31-,32+,33+,34+/m0/s1
InChIKeyRANSMMQRXAZURA-VHFAWWBMSA-N
XLogP4.90
TPSA186.49 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.89
LogP ≤ 54.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze tert-butyl-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(furo[2,3-b]pyridin-2-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 57365846
tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[methoxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 57362773
N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[(3,3-dimethyl-2-phenylmethoxybutanoyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57365841
tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methyl-4-phenylmethoxybutan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 57366801
tert-butyl-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69357615
tert-butyl-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-3-ylphenyl)hexan-2-yl]carbamic acid
CID 67407550
methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 76902533
N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-(3,4-dihydroxybutanoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57368568
tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 57366743
N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57368546
[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid
CID 57366615
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(furo[2,3-b]pyridin-2-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(furo[2,3-b]pyridin-2-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 57366321) is tert-butyl-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(furo[2,3-b]pyridin-2-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(furo[2,3-b]pyridin-2-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(furo[2,3-b]pyridin-2-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CC(C)(C)[C@H](NC(=O)OCc1cc2cccnc2o1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(furo[2,3-b]pyridin-2-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is RANSMMQRXAZURA-VHFAWWBMSA-N. The full InChI is InChI=1S/C40H53N5O8/c1-39(2,3)34(44-37(49)52-25-29-22-28-18-13-19-42-36(28)53-29)35(48)43-30(20-26-14-9-7-10-15-26)32(46)23-41-24-33(47)31(21-27-16-11-8-12-17-27)45(38(50)51)40(4,5)6/h7-19,22,30-34,41,46-47H,20-21,23-25H2,1-6H3,(H,43,48)(H,44,49)(H,50,51)/t30-,31-,32+,33+,34+/m0/s1.
What are the key properties of tert-butyl-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(furo[2,3-b]pyridin-2-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
tert-butyl-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(furo[2,3-b]pyridin-2-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 731.89 g/mol, XLogP of 4.90, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(furo[2,3-b]pyridin-2-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 57366321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).