benzyl (2S)-2-[[(3S)-1-(3,5-dinitrobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate

C27H30N4O10 — CID 139809483

IUPACbenzyl (2S)-2-[[(3S)-1-(3,5-dinitrobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C27H30N4O10/c1-2-3-10-22(24(32)17-40-26(34)19-13-20(30(36)37)15-21(14-19)31(38)39)28-25(33)23-11-7-12-29(23)27(35)41-16-18-8-5-4-6-9-18/h4-6,8-9,13-15,22-23H,2-3,7,10-12,16-17H2,1H3,(H,28,33)/t22-,23-/m0/s1
InChIKeyKFANMQRJOAACIK-GOTSBHOMSA-N
MW570.56 g/mol
LogP3.71
Rot. Bonds13

About benzyl (2S)-2-[[(3S)-1-(3,5-dinitrobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[(3S)-1-(3,5-dinitrobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 139809483) has the molecular formula C27H30N4O10 and a molecular weight of 570.56 g/mol. Its IUPAC name is benzyl (2S)-2-[[(3S)-1-(3,5-dinitrobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(3S)-1-(3,5-dinitrobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID139809483
Molecular FormulaC27H30N4O10
Molecular Weight570.56 g/mol
Exact Mass570.20
IUPAC Namebenzyl (2S)-2-[[(3S)-1-(3,5-dinitrobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C27H30N4O10/c1-2-3-10-22(24(32)17-40-26(34)19-13-20(30(36)37)15-21(14-19)31(38)39)28-25(33)23-11-7-12-29(23)27(35)41-16-18-8-5-4-6-9-18/h4-6,8-9,13-15,22-23H,2-3,7,10-12,16-17H2,1H3,(H,28,33)/t22-,23-/m0/s1
InChIKeyKFANMQRJOAACIK-GOTSBHOMSA-N
XLogP3.71
TPSA188.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(3S)-1-(3,5-dinitrobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[(3S)-1-(3,5-dinitrobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 139809483) is benzyl (2S)-2-[[(3S)-1-(3,5-dinitrobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[(3S)-1-(3,5-dinitrobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[(3S)-1-(3,5-dinitrobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate is CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of benzyl (2S)-2-[[(3S)-1-(3,5-dinitrobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is KFANMQRJOAACIK-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H30N4O10/c1-2-3-10-22(24(32)17-40-26(34)19-13-20(30(36)37)15-21(14-19)31(38)39)28-25(33)23-11-7-12-29(23)27(35)41-16-18-8-5-4-6-9-18/h4-6,8-9,13-15,22-23H,2-3,7,10-12,16-17H2,1H3,(H,28,33)/t22-,23-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(3S)-1-(3,5-dinitrobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[(3S)-1-(3,5-dinitrobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 570.56 g/mol, XLogP of 3.71, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(3S)-1-(3,5-dinitrobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139809483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).