N-[(2S)-1-[[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C30H35N5O6 — CID 155539344

IUPACN-[(2S)-1-[[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)NC(=O)c1cc(C)on1
InChIInChI=1S/C30H35N5O6/c1-19-16-24(34-41-19)30(39)33-23(17-27(36)35-15-9-13-25(35)21-10-5-4-6-11-21)29(38)32-20(2)28(37)31-18-22-12-7-8-14-26(22)40-3/h4-8,10-12,14,16,20,23,25H,9,13,15,17-18H2,1-3H3,(H,31,37)(H,32,38)(H,33,39)/t20-,23-,25+/m0/s1
InChIKeyMKTVLQHXEKRYNO-GRYUFTJMSA-N
MW561.64 g/mol
LogP2.66
Rot. Bonds11

About N-[(2S)-1-[[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2S)-1-[[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 155539344) has the molecular formula C30H35N5O6 and a molecular weight of 561.64 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID155539344
Molecular FormulaC30H35N5O6
Molecular Weight561.64 g/mol
Exact Mass561.26
IUPAC NameN-[(2S)-1-[[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)NC(=O)c1cc(C)on1
InChIInChI=1S/C30H35N5O6/c1-19-16-24(34-41-19)30(39)33-23(17-27(36)35-15-9-13-25(35)21-10-5-4-6-11-21)29(38)32-20(2)28(37)31-18-22-12-7-8-14-26(22)40-3/h4-8,10-12,14,16,20,23,25H,9,13,15,17-18H2,1-3H3,(H,31,37)(H,32,38)(H,33,39)/t20-,23-,25+/m0/s1
InChIKeyMKTVLQHXEKRYNO-GRYUFTJMSA-N
XLogP2.66
TPSA142.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 155539344) is N-[(2S)-1-[[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is COc1ccccc1CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)NC(=O)c1cc(C)on1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is MKTVLQHXEKRYNO-GRYUFTJMSA-N. The full InChI is InChI=1S/C30H35N5O6/c1-19-16-24(34-41-19)30(39)33-23(17-27(36)35-15-9-13-25(35)21-10-5-4-6-11-21)29(38)32-20(2)28(37)31-18-22-12-7-8-14-26(22)40-3/h4-8,10-12,14,16,20,23,25H,9,13,15,17-18H2,1-3H3,(H,31,37)(H,32,38)(H,33,39)/t20-,23-,25+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(2S)-1-[[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 561.64 g/mol, XLogP of 2.66, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 155539344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).