benzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]-1-oxopropan-2-yl]carbamate

C34H52N6O7 — CID 54518060

IUPACbenzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)CNC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cc(NC(=O)OC(C)(C)C)cn1)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H52N6O7/c1-23(2)18-35-30(42)17-29(41)27(16-24-12-8-6-9-13-24)38-31(43)28(39-32(44)46-22-25-14-10-7-11-15-25)21-40-20-26(19-36-40)37-33(45)47-34(3,4)5/h7,10-11,14-15,19-20,23-24,27-29,41H,6,8-9,12-13,16-18,21-22H2,1-5H3,(H,35,42)(H,37,45)(H,38,43)(H,39,44)/t27-,28-,29-/m0/s1
InChIKeyYNUJZWPXZZNSEV-AWCRTANDSA-N
MW656.83 g/mol
LogP4.50
Rot. Bonds15

About benzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 54518060) has the molecular formula C34H52N6O7 and a molecular weight of 656.83 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID54518060
Molecular FormulaC34H52N6O7
Molecular Weight656.83 g/mol
Exact Mass656.39
IUPAC Namebenzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)CNC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cc(NC(=O)OC(C)(C)C)cn1)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H52N6O7/c1-23(2)18-35-30(42)17-29(41)27(16-24-12-8-6-9-13-24)38-31(43)28(39-32(44)46-22-25-14-10-7-11-15-25)21-40-20-26(19-36-40)37-33(45)47-34(3,4)5/h7,10-11,14-15,19-20,23-24,27-29,41H,6,8-9,12-13,16-18,21-22H2,1-5H3,(H,35,42)(H,37,45)(H,38,43)(H,39,44)/t27-,28-,29-/m0/s1
InChIKeyYNUJZWPXZZNSEV-AWCRTANDSA-N
XLogP4.50
TPSA172.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.83
LogP ≤ 54.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze benzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]-1-oxopropan-2-yl]carbamate (CID 54518060) is benzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]-1-oxopropan-2-yl]carbamate is CC(C)CNC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cc(NC(=O)OC(C)(C)C)cn1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is YNUJZWPXZZNSEV-AWCRTANDSA-N. The full InChI is InChI=1S/C34H52N6O7/c1-23(2)18-35-30(42)17-29(41)27(16-24-12-8-6-9-13-24)38-31(43)28(39-32(44)46-22-25-14-10-7-11-15-25)21-40-20-26(19-36-40)37-33(45)47-34(3,4)5/h7,10-11,14-15,19-20,23-24,27-29,41H,6,8-9,12-13,16-18,21-22H2,1-5H3,(H,35,42)(H,37,45)(H,38,43)(H,39,44)/t27-,28-,29-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 656.83 g/mol, XLogP of 4.50, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54518060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).