CID 174029612

C27H31N3O5Si — CID 174029612

IUPAC—
SMILESCCC[C@H]([Si]NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C27H31N3O5Si/c1-2-7-24(26(33)29-18(15-31)14-17-12-13-28-25(17)32)36-30-27(34)35-16-23-21-10-5-3-8-19(21)20-9-4-6-11-22(20)23/h3-6,8-11,15,17-18,23-24H,2,7,12-14,16H2,1H3,(H,28,32)(H,29,33)(H,30,34)/t17-,18-,24-/m0/s1
InChIKeyNPPGEYFZPQMZPZ-XFAGBWLFSA-N
MW505.65 g/mol
LogP2.94
Rot. Bonds11

About CID 174029612

CID 174029612 (PubChem CID 174029612) has the molecular formula C27H31N3O5Si and a molecular weight of 505.65 g/mol.

Molecular Properties

Compound NameCID 174029612
PubChem CID174029612
Molecular FormulaC27H31N3O5Si
Molecular Weight505.65 g/mol
Exact Mass505.20
IUPAC Name—
SMILESCCC[C@H]([Si]NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C27H31N3O5Si/c1-2-7-24(26(33)29-18(15-31)14-17-12-13-28-25(17)32)36-30-27(34)35-16-23-21-10-5-3-8-19(21)20-9-4-6-11-22(20)23/h3-6,8-11,15,17-18,23-24H,2,7,12-14,16H2,1H3,(H,28,32)(H,29,33)(H,30,34)/t17-,18-,24-/m0/s1
InChIKeyNPPGEYFZPQMZPZ-XFAGBWLFSA-N
XLogP2.94
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.65
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide
CID 172806671
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate
CID 102121682
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 167254880
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
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
9H-fluoren-9-ylmethyl N-[(2R)-pentan-2-yl]carbamate
CID 142703958
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)-4,4,4-trifluoro-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]butan-2-yl]carbamate
CID 170899457
9H-fluoren-9-ylmethyl N-[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 71311549
9H-fluoren-9-ylmethyl N-hexan-3-ylcarbamate
CID 118461263
1-phenylethyl N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
CID 175851476
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

Frequently Asked Questions

What is the IUPAC name of CID 174029612?
The IUPAC name of CID 174029612 (CID 174029612) is not available.
What is the SMILES notation for CID 174029612?
The canonical SMILES for CID 174029612 is CCC[C@H]([Si]NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of CID 174029612?
The InChIKey is NPPGEYFZPQMZPZ-XFAGBWLFSA-N. The full InChI is InChI=1S/C27H31N3O5Si/c1-2-7-24(26(33)29-18(15-31)14-17-12-13-28-25(17)32)36-30-27(34)35-16-23-21-10-5-3-8-19(21)20-9-4-6-11-22(20)23/h3-6,8-11,15,17-18,23-24H,2,7,12-14,16H2,1H3,(H,28,32)(H,29,33)(H,30,34)/t17-,18-,24-/m0/s1.
What are the key properties of CID 174029612?
CID 174029612 has a molecular weight of 505.65 g/mol, XLogP of 2.94, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174029612 is sourced from PubChem (CID 174029612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).