benzyl (NE)-N-[amino-[(3S)-2-hydroxy-3-[[(2S)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate

C26H33N5O5S — CID 10075612

IUPACbenzyl (NE)-N-[amino-[(3S)-2-hydroxy-3-[[(2S)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate
SMILESN/C(=N\C(=O)OCc1ccccc1)N1CCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)CCc2cccs2)C1O
InChIInChI=1S/C26H33N5O5S/c27-25(29-26(35)36-17-18-7-2-1-3-8-18)31-15-4-10-20(24(31)34)28-23(33)21-11-5-14-30(21)22(32)13-12-19-9-6-16-37-19/h1-3,6-9,16,20-21,24,34H,4-5,10-15,17H2,(H,28,33)(H2,27,29,35)/t20-,21-,24?/m0/s1
InChIKeyQANSUSIOLZJOKU-GAIPOIILSA-N
MW527.65 g/mol
LogP2.22
Rot. Bonds7

About benzyl (NE)-N-[amino-[(3S)-2-hydroxy-3-[[(2S)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate

benzyl (NE)-N-[amino-[(3S)-2-hydroxy-3-[[(2S)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate (PubChem CID 10075612) has the molecular formula C26H33N5O5S and a molecular weight of 527.65 g/mol. Its IUPAC name is benzyl (NE)-N-[amino-[(3S)-2-hydroxy-3-[[(2S)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NE)-N-[amino-[(3S)-2-hydroxy-3-[[(2S)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate
PubChem CID10075612
Molecular FormulaC26H33N5O5S
Molecular Weight527.65 g/mol
Exact Mass527.22
IUPAC Namebenzyl (NE)-N-[amino-[(3S)-2-hydroxy-3-[[(2S)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate
SMILESN/C(=N\C(=O)OCc1ccccc1)N1CCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)CCc2cccs2)C1O
InChIInChI=1S/C26H33N5O5S/c27-25(29-26(35)36-17-18-7-2-1-3-8-18)31-15-4-10-20(24(31)34)28-23(33)21-11-5-14-30(21)22(32)13-12-19-9-6-16-37-19/h1-3,6-9,16,20-21,24,34H,4-5,10-15,17H2,(H,28,33)(H2,27,29,35)/t20-,21-,24?/m0/s1
InChIKeyQANSUSIOLZJOKU-GAIPOIILSA-N
XLogP2.22
TPSA137.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate
CID 10414328
1-(2-phenylacetyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide
CID 47719268
benzyl 4-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
CID 110818649
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
1-cyclopentyl-3-[1-(3-thiophen-2-ylpropanoyl)piperidin-4-yl]urea
CID 110822094
benzyl (2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carboxylate
CID 102413104
benzyl (2S)-1-[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54563213
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124996955
(2S)-N-(4-benzamidocyclohexyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 51071444
(2R)-N-(4-benzamidocyclohexyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 46105589
N-(2-hydroxycyclohexyl)-3-thiophen-2-ylpropanamide
CID 55064170

Frequently Asked Questions

What is the IUPAC name of benzyl (NE)-N-[amino-[(3S)-2-hydroxy-3-[[(2S)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate?
The IUPAC name of benzyl (NE)-N-[amino-[(3S)-2-hydroxy-3-[[(2S)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate (CID 10075612) is benzyl (NE)-N-[amino-[(3S)-2-hydroxy-3-[[(2S)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate.
What is the SMILES notation for benzyl (NE)-N-[amino-[(3S)-2-hydroxy-3-[[(2S)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate?
The canonical SMILES for benzyl (NE)-N-[amino-[(3S)-2-hydroxy-3-[[(2S)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate is N/C(=N\C(=O)OCc1ccccc1)N1CCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)CCc2cccs2)C1O.
What is the InChIKey of benzyl (NE)-N-[amino-[(3S)-2-hydroxy-3-[[(2S)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate?
The InChIKey is QANSUSIOLZJOKU-GAIPOIILSA-N. The full InChI is InChI=1S/C26H33N5O5S/c27-25(29-26(35)36-17-18-7-2-1-3-8-18)31-15-4-10-20(24(31)34)28-23(33)21-11-5-14-30(21)22(32)13-12-19-9-6-16-37-19/h1-3,6-9,16,20-21,24,34H,4-5,10-15,17H2,(H,28,33)(H2,27,29,35)/t20-,21-,24?/m0/s1.
What are the key properties of benzyl (NE)-N-[amino-[(3S)-2-hydroxy-3-[[(2S)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate?
benzyl (NE)-N-[amino-[(3S)-2-hydroxy-3-[[(2S)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate has a molecular weight of 527.65 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NE)-N-[amino-[(3S)-2-hydroxy-3-[[(2S)-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 10075612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).