N-tert-butyl-N-[(2S,3S)-4-[[(1R,2R)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C25H40N3O4- — CID 57365920

IUPACN-tert-butyl-N-[(2S,3S)-4-[[(1R,2R)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)[C@@H]1CCC[C@H]1NC[C@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C25H41N3O4/c1-24(2,3)27-22(30)18-13-10-14-19(18)26-16-21(29)20(15-17-11-8-7-9-12-17)28(23(31)32)25(4,5)6/h7-9,11-12,18-21,26,29H,10,13-16H2,1-6H3,(H,27,30)(H,31,32)/p-1/t18-,19-,20+,21+/m1/s1
InChIKeyCUPUQKWBWNCVHG-CGXNFDGLSA-M
MW446.61 g/mol
LogP2.08
Rot. Bonds8

About N-tert-butyl-N-[(2S,3S)-4-[[(1R,2R)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

N-tert-butyl-N-[(2S,3S)-4-[[(1R,2R)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 57365920) has the molecular formula C25H40N3O4- and a molecular weight of 446.61 g/mol. Its IUPAC name is N-tert-butyl-N-[(2S,3S)-4-[[(1R,2R)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-[(2S,3S)-4-[[(1R,2R)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID57365920
Molecular FormulaC25H40N3O4-
Molecular Weight446.61 g/mol
Exact Mass446.30
IUPAC NameN-tert-butyl-N-[(2S,3S)-4-[[(1R,2R)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)[C@@H]1CCC[C@H]1NC[C@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C25H41N3O4/c1-24(2,3)27-22(30)18-13-10-14-19(18)26-16-21(29)20(15-17-11-8-7-9-12-17)28(23(31)32)25(4,5)6/h7-9,11-12,18-21,26,29H,10,13-16H2,1-6H3,(H,27,30)(H,31,32)/p-1/t18-,19-,20+,21+/m1/s1
InChIKeyCUPUQKWBWNCVHG-CGXNFDGLSA-M
XLogP2.08
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate
CID 77068237
tert-butyl-[(2S,3S)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]carbamic acid
CID 69147968
N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[carboxylato-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57368212
tert-butyl-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69357615
N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[carboxylato-[(2R)-2,3-dihydroxypropyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57368162
tert-butyl-[(2S,3S)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69358517
N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]amino]-1-phenylbutan-2-yl]carbamate
CID 57366742
tert-butyl-[(2S,3R)-4-(2,3-dihydro-1H-inden-1-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 91340107
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-[3-hydroxy-4-[(2-methylpropan-2-yl)oxyamino]-1-phenylbutan-2-yl]carbamic acid
CID 91123119
tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid
CID 91256407
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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(2S,3S)-4-[[(1R,2R)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of N-tert-butyl-N-[(2S,3S)-4-[[(1R,2R)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 57365920) is N-tert-butyl-N-[(2S,3S)-4-[[(1R,2R)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for N-tert-butyl-N-[(2S,3S)-4-[[(1R,2R)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for N-tert-butyl-N-[(2S,3S)-4-[[(1R,2R)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(C)NC(=O)[C@@H]1CCC[C@H]1NC[C@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[(2S,3S)-4-[[(1R,2R)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is CUPUQKWBWNCVHG-CGXNFDGLSA-M. The full InChI is InChI=1S/C25H41N3O4/c1-24(2,3)27-22(30)18-13-10-14-19(18)26-16-21(29)20(15-17-11-8-7-9-12-17)28(23(31)32)25(4,5)6/h7-9,11-12,18-21,26,29H,10,13-16H2,1-6H3,(H,27,30)(H,31,32)/p-1/t18-,19-,20+,21+/m1/s1.
What are the key properties of N-tert-butyl-N-[(2S,3S)-4-[[(1R,2R)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
N-tert-butyl-N-[(2S,3S)-4-[[(1R,2R)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 446.61 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(2S,3S)-4-[[(1R,2R)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57365920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).