methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoate

C26H42N2O5 — CID 11294190

IUPACmethyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C(=O)N(CC(C)C)CC(C)C)cc1OC(C)C
InChIInChI=1S/C26H42N2O5/c1-16(2)12-22(26(31)32-9)27-24(29)21-11-10-20(13-23(21)33-19(7)8)25(30)28(14-17(3)4)15-18(5)6/h10-11,13,16-19,22H,12,14-15H2,1-9H3,(H,27,29)/t22-/m0/s1
InChIKeyMJVAXRANIFSBQO-QFIPXVFZSA-N
MW462.63 g/mol
LogP4.55
Rot. Bonds12

About methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoate (PubChem CID 11294190) has the molecular formula C26H42N2O5 and a molecular weight of 462.63 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoate
PubChem CID11294190
Molecular FormulaC26H42N2O5
Molecular Weight462.63 g/mol
Exact Mass462.31
IUPAC Namemethyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C(=O)N(CC(C)C)CC(C)C)cc1OC(C)C
InChIInChI=1S/C26H42N2O5/c1-16(2)12-22(26(31)32-9)27-24(29)21-11-10-20(13-23(21)33-19(7)8)25(30)28(14-17(3)4)15-18(5)6/h10-11,13,16-19,22H,12,14-15H2,1-9H3,(H,27,29)/t22-/m0/s1
InChIKeyMJVAXRANIFSBQO-QFIPXVFZSA-N
XLogP4.55
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoate (CID 11294190) is methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C(=O)N(CC(C)C)CC(C)C)cc1OC(C)C.
What is the InChIKey of methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoate?
The InChIKey is MJVAXRANIFSBQO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H42N2O5/c1-16(2)12-22(26(31)32-9)27-24(29)21-11-10-20(13-23(21)33-19(7)8)25(30)28(14-17(3)4)15-18(5)6/h10-11,13,16-19,22H,12,14-15H2,1-9H3,(H,27,29)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoate has a molecular weight of 462.63 g/mol, XLogP of 4.55, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 11294190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).