tert-butyl 3-[3-[[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate

C27H44N4O7 — CID 143403643

IUPACtert-butyl 3-[3-[[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCC(=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1
InChIInChI=1S/C27H44N4O7/c1-27(2,3)38-26(36)29-14-12-20(16-29)10-11-23(33)28-24(34)22-9-6-13-31(22)25(35)21(17-30(37)18-32)15-19-7-4-5-8-19/h18-22,37H,4-17H2,1-3H3,(H,28,33,34)/t20?,21-,22+/m1/s1
InChIKeyWIZRKMSYTVWSNG-PDQYLBCOSA-N
MW536.67 g/mol
LogP2.70
Rot. Bonds10

About tert-butyl 3-[3-[[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl 3-[3-[[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 143403643) has the molecular formula C27H44N4O7 and a molecular weight of 536.67 g/mol. Its IUPAC name is tert-butyl 3-[3-[[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate
PubChem CID143403643
Molecular FormulaC27H44N4O7
Molecular Weight536.67 g/mol
Exact Mass536.32
IUPAC Nametert-butyl 3-[3-[[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCC(=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1
InChIInChI=1S/C27H44N4O7/c1-27(2,3)38-26(36)29-14-12-20(16-29)10-11-23(33)28-24(34)22-9-6-13-31(22)25(35)21(17-30(37)18-32)15-19-7-4-5-8-19/h18-22,37H,4-17H2,1-3H3,(H,28,33,34)/t20?,21-,22+/m1/s1
InChIKeyWIZRKMSYTVWSNG-PDQYLBCOSA-N
XLogP2.70
TPSA136.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-[3-[[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

(2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-2-carboxamide
CID 89331750
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
(4-methylcyclohexyl) N-[[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidin-2-yl]-hydroxymethyl]carbamate
CID 143403656
tert-butyl 3-[2-(1-cyclohexylethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249105
tert-butyl 3-[2-cyclopentyl-1-(methylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092330
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl 4-(2-aminopropyl)azepane-1-carboxylate
CID 83913153
tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate
CID 83913154
tert-butyl (3R)-3-[2-(ethylamino)ethyl]pyrrolidine-1-carboxylate
CID 71635386
(2S)-N-[(Z)-C-[(1Z)-3-fluorobuta-1,3-dienyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
CID 138641856
tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
CID 10088547

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate (CID 143403643) is tert-butyl 3-[3-[[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCC(=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1.
What is the InChIKey of tert-butyl 3-[3-[[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate?
The InChIKey is WIZRKMSYTVWSNG-PDQYLBCOSA-N. The full InChI is InChI=1S/C27H44N4O7/c1-27(2,3)38-26(36)29-14-12-20(16-29)10-11-23(33)28-24(34)22-9-6-13-31(22)25(35)21(17-30(37)18-32)15-19-7-4-5-8-19/h18-22,37H,4-17H2,1-3H3,(H,28,33,34)/t20?,21-,22+/m1/s1.
What are the key properties of tert-butyl 3-[3-[[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[3-[[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 536.67 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143403643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).