methyl (2S)-1-[2-[[(2S)-1-[2-[(4-methoxybenzoyl)amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]pyrrolidine-2-carboxylate

C27H38N4O7 — CID 102457961

IUPACmethyl (2S)-1-[2-[[(2S)-1-[2-[(4-methoxybenzoyl)amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H38N4O7/c1-26(2,28-21(32)17-11-13-18(37-5)14-12-17)24(35)30-15-7-9-19(30)22(33)29-27(3,4)25(36)31-16-8-10-20(31)23(34)38-6/h11-14,19-20H,7-10,15-16H2,1-6H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
InChIKeyQUAYULGSNYXGOP-PMACEKPBSA-N
MW530.62 g/mol
LogP1.25
Rot. Bonds8

About methyl (2S)-1-[2-[[(2S)-1-[2-[(4-methoxybenzoyl)amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-[[(2S)-1-[2-[(4-methoxybenzoyl)amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 102457961) has the molecular formula C27H38N4O7 and a molecular weight of 530.62 g/mol. Its IUPAC name is methyl (2S)-1-[2-[[(2S)-1-[2-[(4-methoxybenzoyl)amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-[[(2S)-1-[2-[(4-methoxybenzoyl)amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID102457961
Molecular FormulaC27H38N4O7
Molecular Weight530.62 g/mol
Exact Mass530.27
IUPAC Namemethyl (2S)-1-[2-[[(2S)-1-[2-[(4-methoxybenzoyl)amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H38N4O7/c1-26(2,28-21(32)17-11-13-18(37-5)14-12-17)24(35)30-15-7-9-19(30)22(33)29-27(3,4)25(36)31-16-8-10-20(31)23(34)38-6/h11-14,19-20H,7-10,15-16H2,1-6H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
InChIKeyQUAYULGSNYXGOP-PMACEKPBSA-N
XLogP1.25
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-1-[2-[[(2S)-1-[2-[(4-methoxybenzoyl)amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(2S)-1-(3,3-dimethylbutanoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 51071501
(2S)-2-N-tert-butyl-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468915
1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55965832
methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate
CID 96706526
(2S)-1-(3,5-dimethoxybenzoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 51071507
methyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 531501
methyl (2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 22212303
methyl (2S)-1-(4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylate
CID 908743
(2R)-N-[2-[(4-methoxybenzoyl)amino]ethyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 46105660
1-[3-(4-methoxyphenyl)but-2-enoyl]-N-methylpyrrolidine-2-carboxamide
CID 71977699
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-[[(2S)-1-[2-[(4-methoxybenzoyl)amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-[[(2S)-1-[2-[(4-methoxybenzoyl)amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]pyrrolidine-2-carboxylate (CID 102457961) is methyl (2S)-1-[2-[[(2S)-1-[2-[(4-methoxybenzoyl)amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-[[(2S)-1-[2-[(4-methoxybenzoyl)amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-[[(2S)-1-[2-[(4-methoxybenzoyl)amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-1-[2-[[(2S)-1-[2-[(4-methoxybenzoyl)amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is QUAYULGSNYXGOP-PMACEKPBSA-N. The full InChI is InChI=1S/C27H38N4O7/c1-26(2,28-21(32)17-11-13-18(37-5)14-12-17)24(35)30-15-7-9-19(30)22(33)29-27(3,4)25(36)31-16-8-10-20(31)23(34)38-6/h11-14,19-20H,7-10,15-16H2,1-6H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1.
What are the key properties of methyl (2S)-1-[2-[[(2S)-1-[2-[(4-methoxybenzoyl)amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-[[(2S)-1-[2-[(4-methoxybenzoyl)amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 530.62 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-[[(2S)-1-[2-[(4-methoxybenzoyl)amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 102457961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).