tert-butyl N-[[3-[[(2S,5S)-2-amino-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-6-methylheptoxy]methyl]phenyl]-phenylmethyl]carbamate

C40H56N4O6 — CID 70294904

IUPACtert-butyl N-[[3-[[(2S,5S)-2-amino-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-6-methylheptoxy]methyl]phenyl]-phenylmethyl]carbamate
SMILESCC(C)[C@H](CC(O)[C@@H](N)COCc1cccc(C(NC(=O)OC(C)(C)C)c2ccccc2)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C40H56N4O6/c1-26(2)32(37(46)43-35(27(3)4)38(47)42-23-28-15-10-8-11-16-28)22-34(45)33(41)25-49-24-29-17-14-20-31(21-29)36(30-18-12-9-13-19-30)44-39(48)50-40(5,6)7/h8-21,26-27,32-36,45H,22-25,41H2,1-7H3,(H,42,47)(H,43,46)(H,44,48)/t32-,33-,34?,35-,36?/m0/s1
InChIKeyAJRZAFYVGRUCDU-ZWMBPUFQSA-N
MW688.91 g/mol
LogP5.62
Rot. Bonds17

About tert-butyl N-[[3-[[(2S,5S)-2-amino-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-6-methylheptoxy]methyl]phenyl]-phenylmethyl]carbamate

tert-butyl N-[[3-[[(2S,5S)-2-amino-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-6-methylheptoxy]methyl]phenyl]-phenylmethyl]carbamate (PubChem CID 70294904) has the molecular formula C40H56N4O6 and a molecular weight of 688.91 g/mol. Its IUPAC name is tert-butyl N-[[3-[[(2S,5S)-2-amino-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-6-methylheptoxy]methyl]phenyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[(2S,5S)-2-amino-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-6-methylheptoxy]methyl]phenyl]-phenylmethyl]carbamate
PubChem CID70294904
Molecular FormulaC40H56N4O6
Molecular Weight688.91 g/mol
Exact Mass688.42
IUPAC Nametert-butyl N-[[3-[[(2S,5S)-2-amino-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-6-methylheptoxy]methyl]phenyl]-phenylmethyl]carbamate
SMILESCC(C)[C@H](CC(O)[C@@H](N)COCc1cccc(C(NC(=O)OC(C)(C)C)c2ccccc2)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C40H56N4O6/c1-26(2)32(37(46)43-35(27(3)4)38(47)42-23-28-15-10-8-11-16-28)22-34(45)33(41)25-49-24-29-17-14-20-31(21-29)36(30-18-12-9-13-19-30)44-39(48)50-40(5,6)7/h8-21,26-27,32-36,45H,22-25,41H2,1-7H3,(H,42,47)(H,43,46)(H,44,48)/t32-,33-,34?,35-,36?/m0/s1
InChIKeyAJRZAFYVGRUCDU-ZWMBPUFQSA-N
XLogP5.62
TPSA152.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.91
LogP ≤ 55.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[3-[[(2S,5S)-2-amino-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-6-methylheptoxy]methyl]phenyl]-phenylmethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-butoxy-3-hydroxy-6-methylheptan-2-yl]carbamate
CID 70293537
tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate
CID 142672217
(2S,4S,5S)-5-amino-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide
CID 145469396
(2S,4S,5S)-5-amino-N-[(2S,3S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide
CID 25032565
(2S,4S,5S)-5-amino-4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide
CID 71019679
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-tert-butylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041099
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041759
tert-butyl N-[(2S,3R)-1-(benzylamino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7201499
N-[1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-(naphthalen-1-ylmethoxy)-2-propan-2-yl-5-(propan-2-ylamino)hexanamide
CID 25032398
tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041729
tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-7-methyl-8-oxooct-1-en-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 67588463
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038339

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[(2S,5S)-2-amino-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-6-methylheptoxy]methyl]phenyl]-phenylmethyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[(2S,5S)-2-amino-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-6-methylheptoxy]methyl]phenyl]-phenylmethyl]carbamate (CID 70294904) is tert-butyl N-[[3-[[(2S,5S)-2-amino-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-6-methylheptoxy]methyl]phenyl]-phenylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[(2S,5S)-2-amino-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-6-methylheptoxy]methyl]phenyl]-phenylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[(2S,5S)-2-amino-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-6-methylheptoxy]methyl]phenyl]-phenylmethyl]carbamate is CC(C)[C@H](CC(O)[C@@H](N)COCc1cccc(C(NC(=O)OC(C)(C)C)c2ccccc2)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of tert-butyl N-[[3-[[(2S,5S)-2-amino-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-6-methylheptoxy]methyl]phenyl]-phenylmethyl]carbamate?
The InChIKey is AJRZAFYVGRUCDU-ZWMBPUFQSA-N. The full InChI is InChI=1S/C40H56N4O6/c1-26(2)32(37(46)43-35(27(3)4)38(47)42-23-28-15-10-8-11-16-28)22-34(45)33(41)25-49-24-29-17-14-20-31(21-29)36(30-18-12-9-13-19-30)44-39(48)50-40(5,6)7/h8-21,26-27,32-36,45H,22-25,41H2,1-7H3,(H,42,47)(H,43,46)(H,44,48)/t32-,33-,34?,35-,36?/m0/s1.
What are the key properties of tert-butyl N-[[3-[[(2S,5S)-2-amino-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-6-methylheptoxy]methyl]phenyl]-phenylmethyl]carbamate?
tert-butyl N-[[3-[[(2S,5S)-2-amino-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-6-methylheptoxy]methyl]phenyl]-phenylmethyl]carbamate has a molecular weight of 688.91 g/mol, XLogP of 5.62, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[(2S,5S)-2-amino-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-6-methylheptoxy]methyl]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 70294904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).