benzyl N-[(2S)-5-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate

C22H31N3O5 — CID 166881821

IUPACbenzyl N-[(2S)-5-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate
SMILESCC(C)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C22H31N3O5/c1-15(2)8-9-19(25-22(29)30-14-16-6-4-3-5-7-16)21(28)24-18(13-26)12-17-10-11-23-20(17)27/h3-7,13,15,17-19H,8-12,14H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t17-,18-,19-/m0/s1
InChIKeyKWZONRGJOSRQNT-FHWLQOOXSA-N
MW417.51 g/mol
LogP1.93
Rot. Bonds11

About benzyl N-[(2S)-5-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate

benzyl N-[(2S)-5-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate (PubChem CID 166881821) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is benzyl N-[(2S)-5-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-5-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate
PubChem CID166881821
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Namebenzyl N-[(2S)-5-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate
SMILESCC(C)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C22H31N3O5/c1-15(2)8-9-19(25-22(29)30-14-16-6-4-3-5-7-16)21(28)24-18(13-26)12-17-10-11-23-20(17)27/h3-7,13,15,17-19H,8-12,14H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t17-,18-,19-/m0/s1
InChIKeyKWZONRGJOSRQNT-FHWLQOOXSA-N
XLogP1.93
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 143239745
benzyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]butan-2-yl]carbamate
CID 170899457
2-phenylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
CID 170898224
benzyl N-[3,3,4-trimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
CID 156883934
[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propylidene]oxidanium
CID 155907150
benzyl N-[3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 155470348
benzyl N-[(1S)-1-cyclopropyl-2-[[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamate;sulfane
CID 167612211
benzyl N-[(2S)-4-naphthalen-1-yl-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]ethyl]amino]butan-2-yl]carbamate;2-methylpropane;molecular hydrogen
CID 155736191
(3-fluorophenyl)methyl N-[(2S)-3-cyclopropyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
CID 164620821
(1-benzylcyclopropyl) N-[4-methyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate
CID 175379651
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 134306185
ethyl (E,4S)-4-[[(2S)-2-[[(2R)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11296370

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-5-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate (CID 166881821) is benzyl N-[(2S)-5-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-5-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-5-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate is CC(C)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of benzyl N-[(2S)-5-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate?
The InChIKey is KWZONRGJOSRQNT-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-15(2)8-9-19(25-22(29)30-14-16-6-4-3-5-7-16)21(28)24-18(13-26)12-17-10-11-23-20(17)27/h3-7,13,15,17-19H,8-12,14H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t17-,18-,19-/m0/s1.
What are the key properties of benzyl N-[(2S)-5-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate?
benzyl N-[(2S)-5-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate has a molecular weight of 417.51 g/mol, XLogP of 1.93, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-5-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate is sourced from PubChem (CID 166881821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).