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

C30H45N5O5 — CID 54131325

IUPACbenzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-(4-methylpyrazol-1-yl)-1-oxopropan-2-yl]carbamate
SMILESCc1cnn(C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(=O)NCC(C)C)c1
InChIInChI=1S/C30H45N5O5/c1-21(2)16-31-28(37)15-27(36)25(14-23-10-6-4-7-11-23)33-29(38)26(19-35-18-22(3)17-32-35)34-30(39)40-20-24-12-8-5-9-13-24/h5,8-9,12-13,17-18,21,23,25-27,36H,4,6-7,10-11,14-16,19-20H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t25-,26-,27-/m0/s1
InChIKeyNUOWMBFBJJZMCB-QKDODKLFSA-N
MW555.72 g/mol
LogP3.46
Rot. Bonds14

About benzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-(4-methylpyrazol-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-methylpyrazol-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 54131325) has the molecular formula C30H45N5O5 and a molecular weight of 555.72 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-methylpyrazol-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-methylpyrazol-1-yl)-1-oxopropan-2-yl]carbamate
PubChem CID54131325
Molecular FormulaC30H45N5O5
Molecular Weight555.72 g/mol
Exact Mass555.34
IUPAC Namebenzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-(4-methylpyrazol-1-yl)-1-oxopropan-2-yl]carbamate
SMILESCc1cnn(C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(=O)NCC(C)C)c1
InChIInChI=1S/C30H45N5O5/c1-21(2)16-31-28(37)15-27(36)25(14-23-10-6-4-7-11-23)33-29(38)26(19-35-18-22(3)17-32-35)34-30(39)40-20-24-12-8-5-9-13-24/h5,8-9,12-13,17-18,21,23,25-27,36H,4,6-7,10-11,14-16,19-20H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t25-,26-,27-/m0/s1
InChIKeyNUOWMBFBJJZMCB-QKDODKLFSA-N
XLogP3.46
TPSA134.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-(4-methylpyrazol-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-methylpyrazol-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-methylpyrazol-1-yl)-1-oxopropan-2-yl]carbamate (CID 54131325) is benzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-(4-methylpyrazol-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-methylpyrazol-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-methylpyrazol-1-yl)-1-oxopropan-2-yl]carbamate is Cc1cnn(C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(=O)NCC(C)C)c1.
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-methylpyrazol-1-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is NUOWMBFBJJZMCB-QKDODKLFSA-N. The full InChI is InChI=1S/C30H45N5O5/c1-21(2)16-31-28(37)15-27(36)25(14-23-10-6-4-7-11-23)33-29(38)26(19-35-18-22(3)17-32-35)34-30(39)40-20-24-12-8-5-9-13-24/h5,8-9,12-13,17-18,21,23,25-27,36H,4,6-7,10-11,14-16,19-20H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t25-,26-,27-/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-methylpyrazol-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-methylpyrazol-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 555.72 g/mol, XLogP of 3.46, 14 rotatable bonds, 4 hydrogen bond donors, and 7 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-methylpyrazol-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54131325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).