tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C32H49N5O6 — CID 14212970

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H49N5O6/c1-5-27(38)28(39)24(16-21-12-8-6-9-13-21)35-30(41)26(18-23-19-33-20-34-23)36-29(40)25(17-22-14-10-7-11-15-22)37-31(42)43-32(2,3)4/h7,10-11,14-15,19-21,24-28,38-39H,5-6,8-9,12-13,16-18H2,1-4H3,(H,33,34)(H,35,41)(H,36,40)(H,37,42)/t24-,25-,26-,27-,28+/m0/s1
InChIKeyWMHWGMQPNICOEQ-OBBCHVIHSA-N
MW599.77 g/mol
LogP3.16
Rot. Bonds14

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 14212970) has the molecular formula C32H49N5O6 and a molecular weight of 599.77 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID14212970
Molecular FormulaC32H49N5O6
Molecular Weight599.77 g/mol
Exact Mass599.37
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H49N5O6/c1-5-27(38)28(39)24(16-21-12-8-6-9-13-21)35-30(41)26(18-23-19-33-20-34-23)36-29(40)25(17-22-14-10-7-11-15-22)37-31(42)43-32(2,3)4/h7,10-11,14-15,19-21,24-28,38-39H,5-6,8-9,12-13,16-18H2,1-4H3,(H,33,34)(H,35,41)(H,36,40)(H,37,42)/t24-,25-,26-,27-,28+/m0/s1
InChIKeyWMHWGMQPNICOEQ-OBBCHVIHSA-N
XLogP3.16
TPSA165.67 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.77
LogP ≤ 53.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 14212970) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is WMHWGMQPNICOEQ-OBBCHVIHSA-N. The full InChI is InChI=1S/C32H49N5O6/c1-5-27(38)28(39)24(16-21-12-8-6-9-13-21)35-30(41)26(18-23-19-33-20-34-23)36-29(40)25(17-22-14-10-7-11-15-22)37-31(42)43-32(2,3)4/h7,10-11,14-15,19-21,24-28,38-39H,5-6,8-9,12-13,16-18H2,1-4H3,(H,33,34)(H,35,41)(H,36,40)(H,37,42)/t24-,25-,26-,27-,28+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 599.77 g/mol, XLogP of 3.16, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 14212970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).