tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate

C25H38ClN3O5 — CID 70072034

IUPACtert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate
SMILESCCC(CC)C(O)C(=O)NC(=O)[C@@H]1CCCN1Cc1cc(Cl)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C25H38ClN3O5/c1-6-16(7-2)21(30)23(32)28-22(31)20-9-8-12-29(20)15-18-13-19(26)11-10-17(18)14-27-24(33)34-25(3,4)5/h10-11,13,16,20-21,30H,6-9,12,14-15H2,1-5H3,(H,27,33)(H,28,31,32)/t20-,21?/m0/s1
InChIKeyRLVBABVWCQLPBP-BGERDNNASA-N
MW496.05 g/mol
LogP3.77
Rot. Bonds9

About tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate

tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate (PubChem CID 70072034) has the molecular formula C25H38ClN3O5 and a molecular weight of 496.05 g/mol. Its IUPAC name is tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate
PubChem CID70072034
Molecular FormulaC25H38ClN3O5
Molecular Weight496.05 g/mol
Exact Mass495.25
IUPAC Nametert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate
SMILESCCC(CC)C(O)C(=O)NC(=O)[C@@H]1CCCN1Cc1cc(Cl)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C25H38ClN3O5/c1-6-16(7-2)21(30)23(32)28-22(31)20-9-8-12-29(20)15-18-13-19(26)11-10-17(18)14-27-24(33)34-25(3,4)5/h10-11,13,16,20-21,30H,6-9,12,14-15H2,1-5H3,(H,27,33)(H,28,31,32)/t20-,21?/m0/s1
InChIKeyRLVBABVWCQLPBP-BGERDNNASA-N
XLogP3.77
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.05
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate (CID 70072034) is tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate is CCC(CC)C(O)C(=O)NC(=O)[C@@H]1CCCN1Cc1cc(Cl)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate?
The InChIKey is RLVBABVWCQLPBP-BGERDNNASA-N. The full InChI is InChI=1S/C25H38ClN3O5/c1-6-16(7-2)21(30)23(32)28-22(31)20-9-8-12-29(20)15-18-13-19(26)11-10-17(18)14-27-24(33)34-25(3,4)5/h10-11,13,16,20-21,30H,6-9,12,14-15H2,1-5H3,(H,27,33)(H,28,31,32)/t20-,21?/m0/s1.
What are the key properties of tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate has a molecular weight of 496.05 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 70072034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).