tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C40H62N6O6 — CID 174531740

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCNC(=O)C(CC1CCCCC1)CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C40H62N6O6/c1-40(2,3)52-39(51)46-33(22-29-18-12-7-13-19-29)37(49)45-34(24-31-25-42-26-43-31)38(50)44-32(21-28-16-10-6-11-17-28)35(47)23-30(36(48)41-4)20-27-14-8-5-9-15-27/h7,12-13,18-19,25-28,30,32-35,47H,5-6,8-11,14-17,20-24H2,1-4H3,(H,41,48)(H,42,43)(H,44,50)(H,45,49)(H,46,51)/t30?,32-,33-,34-,35?/m0/s1
InChIKeyAIGSMQIJPHSCEJ-ZPACJLJISA-N
MW722.97 g/mol
LogP5.11
Rot. Bonds17

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-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)-1-cyclohexyl-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 174531740) has the molecular formula C40H62N6O6 and a molecular weight of 722.97 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-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)-1-cyclohexyl-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID174531740
Molecular FormulaC40H62N6O6
Molecular Weight722.97 g/mol
Exact Mass722.47
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCNC(=O)C(CC1CCCCC1)CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C40H62N6O6/c1-40(2,3)52-39(51)46-33(22-29-18-12-7-13-19-29)37(49)45-34(24-31-25-42-26-43-31)38(50)44-32(21-28-16-10-6-11-17-28)35(47)23-30(36(48)41-4)20-27-14-8-5-9-15-27/h7,12-13,18-19,25-28,30,32-35,47H,5-6,8-11,14-17,20-24H2,1-4H3,(H,41,48)(H,42,43)(H,44,50)(H,45,49)(H,46,51)/t30?,32-,33-,34-,35?/m0/s1
InChIKeyAIGSMQIJPHSCEJ-ZPACJLJISA-N
XLogP5.11
TPSA174.54 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.97
LogP ≤ 55.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-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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Launch Full Analysis

Related Compounds

benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]propanoate
CID 15708312
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10417128
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[(propylsulfonylamino)methyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70049723
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,2S,3S,5S)-1-cyclohexyl-3-hydroxy-9-oxo-9-(2-phenylethylamino)-5-propan-2-ylnon-7-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 86746092
2-morpholin-4-ylethyl N-[(1S,3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-propan-2-ylpentyl]carbamate
CID 14991481
tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 57199691
tert-butyl N-[(2S,3S,5R)-5-benzyl-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15708261
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15172675
2-[5-[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butyl]sulfanyltetrazol-1-yl]acetic acid
CID 15172685
tert-butyl N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 10096699
[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 67876591
tert-butyl N-[(2S,3S)-3-[[(2R)-2-[[(2S)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxybutyl]-N-propan-2-ylcarbamate
CID 86747490

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-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)-1-cyclohexyl-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 174531740) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-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)-1-cyclohexyl-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-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)-1-cyclohexyl-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CNC(=O)C(CC1CCCCC1)CC(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)-1-cyclohexyl-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is AIGSMQIJPHSCEJ-ZPACJLJISA-N. The full InChI is InChI=1S/C40H62N6O6/c1-40(2,3)52-39(51)46-33(22-29-18-12-7-13-19-29)37(49)45-34(24-31-25-42-26-43-31)38(50)44-32(21-28-16-10-6-11-17-28)35(47)23-30(36(48)41-4)20-27-14-8-5-9-15-27/h7,12-13,18-19,25-28,30,32-35,47H,5-6,8-11,14-17,20-24H2,1-4H3,(H,41,48)(H,42,43)(H,44,50)(H,45,49)(H,46,51)/t30?,32-,33-,34-,35?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-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)-1-cyclohexyl-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-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 722.97 g/mol, XLogP of 5.11, 17 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)-1-cyclohexyl-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-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 174531740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).