benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C33H46N4O7 — CID 10793827

IUPACbenzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C1O
InChIInChI=1S/C33H46N4O7/c1-21(2)17-27(36-32(41)43-19-23-11-7-5-8-12-23)30(39)34-25-15-16-26(29(25)38)35-31(40)28(18-22(3)4)37-33(42)44-20-24-13-9-6-10-14-24/h5-14,21-22,25-29,38H,15-20H2,1-4H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t25-,26-,27-,28-/m0/s1
InChIKeyVBFPFBCCRWDFGP-LJWNLINESA-N
MW610.75 g/mol
LogP3.79
Rot. Bonds14

About benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10793827) has the molecular formula C33H46N4O7 and a molecular weight of 610.75 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID10793827
Molecular FormulaC33H46N4O7
Molecular Weight610.75 g/mol
Exact Mass610.34
IUPAC Namebenzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C1O
InChIInChI=1S/C33H46N4O7/c1-21(2)17-27(36-32(41)43-19-23-11-7-5-8-12-23)30(39)34-25-15-16-26(29(25)38)35-31(40)28(18-22(3)4)37-33(42)44-20-24-13-9-6-10-14-24/h5-14,21-22,25-29,38H,15-20H2,1-4H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t25-,26-,27-,28-/m0/s1
InChIKeyVBFPFBCCRWDFGP-LJWNLINESA-N
XLogP3.79
TPSA155.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.75
LogP ≤ 53.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[3-hydroxy-4-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57011460
benzyl N-[(2S)-4-methyl-1-[[(1S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxocyclohexyl]amino]-1-oxopentan-2-yl]carbamate
CID 10627712
[(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate
CID 54054053
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-oxolan-3-yl]amino]pentan-2-yl]carbamate
CID 123959653
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
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benzyl N-[1-[(2,3-dioxoazocan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138731446
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
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4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 10793827) is benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C1O.
What is the InChIKey of benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is VBFPFBCCRWDFGP-LJWNLINESA-N. The full InChI is InChI=1S/C33H46N4O7/c1-21(2)17-27(36-32(41)43-19-23-11-7-5-8-12-23)30(39)34-25-15-16-26(29(25)38)35-31(40)28(18-22(3)4)37-33(42)44-20-24-13-9-6-10-14-24/h5-14,21-22,25-29,38H,15-20H2,1-4H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t25-,26-,27-,28-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 610.75 g/mol, XLogP of 3.79, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10793827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).