tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate

C27H45N3O5 — CID 142672217

IUPACtert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)N[C@@H](C)C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C27H45N3O5/c1-17(2)14-22(30-26(34)35-27(6,7)8)23(31)15-21(18(3)4)25(33)29-19(5)24(32)28-16-20-12-10-9-11-13-20/h9-13,17-19,21-23,31H,14-16H2,1-8H3,(H,28,32)(H,29,33)(H,30,34)/t19-,21-,22-,23-/m0/s1
InChIKeyKZWHPWPELTWIAM-UDIDDNNKSA-N
MW491.67 g/mol
LogP3.77
Rot. Bonds12

About tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate

tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate (PubChem CID 142672217) has the molecular formula C27H45N3O5 and a molecular weight of 491.67 g/mol. Its IUPAC name is tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate
PubChem CID142672217
Molecular FormulaC27H45N3O5
Molecular Weight491.67 g/mol
Exact Mass491.34
IUPAC Nametert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)N[C@@H](C)C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C27H45N3O5/c1-17(2)14-22(30-26(34)35-27(6,7)8)23(31)15-21(18(3)4)25(33)29-19(5)24(32)28-16-20-12-10-9-11-13-20/h9-13,17-19,21-23,31H,14-16H2,1-8H3,(H,28,32)(H,29,33)(H,30,34)/t19-,21-,22-,23-/m0/s1
InChIKeyKZWHPWPELTWIAM-UDIDDNNKSA-N
XLogP3.77
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.67
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethylnonan-4-yl]carbamate
CID 142672354
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-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 139979293
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 46206065
tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-2-oxo-1-[(3S)-oxolan-3-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70327816
tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
CID 167024032
tert-butyl N-[(2R,3S)-1-(dibenzylamino)-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57059484
CID 45257265
CID 45257265
tert-butyl N-[(2S,3S,5S)-3-hydroxy-6-methyl-1-phenyl-5-(2-piperidin-1-ylethylcarbamoyl)heptan-2-yl]carbamate
CID 10480081
tert-butyl N-[(3R,5S,6R,8S)-8-(benzylcarbamoyl)-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 67089692
tert-butyl N-[(2S,3S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 46206393
tert-butyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate;ethane
CID 142241106

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)N[C@@H](C)C(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate?
The InChIKey is KZWHPWPELTWIAM-UDIDDNNKSA-N. The full InChI is InChI=1S/C27H45N3O5/c1-17(2)14-22(30-26(34)35-27(6,7)8)23(31)15-21(18(3)4)25(33)29-19(5)24(32)28-16-20-12-10-9-11-13-20/h9-13,17-19,21-23,31H,14-16H2,1-8H3,(H,28,32)(H,29,33)(H,30,34)/t19-,21-,22-,23-/m0/s1.
What are the key properties of tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate?
tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate has a molecular weight of 491.67 g/mol, XLogP of 3.77, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate is sourced from PubChem (CID 142672217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).