2-(tert-butylsulfonylmethyl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylpropanamide

C37H52N4O6S — CID 10101079

IUPAC2-(tert-butylsulfonylmethyl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylpropanamide
SMILESCC(C)(C)S(=O)(=O)CC(Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
InChIInChI=1S/C37H52N4O6S/c1-37(2,3)48(46,47)22-28(19-27-14-9-13-25-12-7-8-15-30(25)27)35(44)41-32(20-29-21-38-23-39-29)36(45)40-31(18-24-10-5-4-6-11-24)34(43)33(42)26-16-17-26/h7-9,12-15,21,23-24,26,28,31-34,42-43H,4-6,10-11,16-20,22H2,1-3H3,(H,38,39)(H,40,45)(H,41,44)/t28?,31-,32-,33-,34+/m0/s1
InChIKeyWKOSWTKYSVRRSD-FRCPIUIISA-N
MW680.91 g/mol
LogP4.25
Rot. Bonds15

About 2-(tert-butylsulfonylmethyl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylpropanamide

2-(tert-butylsulfonylmethyl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 10101079) has the molecular formula C37H52N4O6S and a molecular weight of 680.91 g/mol. Its IUPAC name is 2-(tert-butylsulfonylmethyl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name2-(tert-butylsulfonylmethyl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylpropanamide
PubChem CID10101079
Molecular FormulaC37H52N4O6S
Molecular Weight680.91 g/mol
Exact Mass680.36
IUPAC Name2-(tert-butylsulfonylmethyl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylpropanamide
SMILESCC(C)(C)S(=O)(=O)CC(Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
InChIInChI=1S/C37H52N4O6S/c1-37(2,3)48(46,47)22-28(19-27-14-9-13-25-12-7-8-15-30(25)27)35(44)41-32(20-29-21-38-23-39-29)36(45)40-31(18-24-10-5-4-6-11-24)34(43)33(42)26-16-17-26/h7-9,12-15,21,23-24,26,28,31-34,42-43H,4-6,10-11,16-20,22H2,1-3H3,(H,38,39)(H,40,45)(H,41,44)/t28?,31-,32-,33-,34+/m0/s1
InChIKeyWKOSWTKYSVRRSD-FRCPIUIISA-N
XLogP4.25
TPSA161.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.91
LogP ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-(tert-butylsulfonylmethyl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;methanesulfonic acid
CID 131634716
(2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-4-cyclobutyl-1-cyclohexyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
CID 22845077
(2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
CID 22845071
2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 22879321
2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(methanesulfonamido)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;hydrochloride
CID 67908896
2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-(methanesulfonamidomethyl)-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
CID 14514704
(2R)-2-amino-N-[1-[[(2S,3S,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 67723315
(4S)-5-[[(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide
CID 67559847
propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoate
CID 70362384
4-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-5-cyclohexyl-2-hydroxypentanamide
CID 76618106
propan-2-yl (3S,5S)-2-amino-3-(cyclohexylmethyl)-2-hydroxy-6-(1H-imidazol-5-yl)-5-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-4-oxohexanoate
CID 70362415
(2R)-4-[4-(aminomethyl)piperidin-1-yl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide
CID 15714087

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfonylmethyl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylpropanamide?
The IUPAC name of 2-(tert-butylsulfonylmethyl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylpropanamide (CID 10101079) is 2-(tert-butylsulfonylmethyl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylpropanamide.
What is the SMILES notation for 2-(tert-butylsulfonylmethyl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylpropanamide?
The canonical SMILES for 2-(tert-butylsulfonylmethyl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylpropanamide is CC(C)(C)S(=O)(=O)CC(Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1.
What is the InChIKey of 2-(tert-butylsulfonylmethyl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylpropanamide?
The InChIKey is WKOSWTKYSVRRSD-FRCPIUIISA-N. The full InChI is InChI=1S/C37H52N4O6S/c1-37(2,3)48(46,47)22-28(19-27-14-9-13-25-12-7-8-15-30(25)27)35(44)41-32(20-29-21-38-23-39-29)36(45)40-31(18-24-10-5-4-6-11-24)34(43)33(42)26-16-17-26/h7-9,12-15,21,23-24,26,28,31-34,42-43H,4-6,10-11,16-20,22H2,1-3H3,(H,38,39)(H,40,45)(H,41,44)/t28?,31-,32-,33-,34+/m0/s1.
What are the key properties of 2-(tert-butylsulfonylmethyl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylpropanamide?
2-(tert-butylsulfonylmethyl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylpropanamide has a molecular weight of 680.91 g/mol, XLogP of 4.25, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfonylmethyl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 10101079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).