tert-butyl (2S)-2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl-[(2R)-2-methylpyrrolidine-1-carbonyl]carbamoyl]-3-phenylpyrrolidine-1-carboxylate

C35H47ClN4O6 — CID 90876757

IUPACtert-butyl (2S)-2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl-[(2R)-2-methylpyrrolidine-1-carbonyl]carbamoyl]-3-phenylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CCCN1C(=O)N(Cc1cc(Cl)ccc1CNC(=O)OC(C)(C)C)C(=O)[C@@H]1C(c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H47ClN4O6/c1-23-12-11-18-38(23)32(43)40(22-26-20-27(36)16-15-25(26)21-37-31(42)45-34(2,3)4)30(41)29-28(24-13-9-8-10-14-24)17-19-39(29)33(44)46-35(5,6)7/h8-10,13-16,20,23,28-29H,11-12,17-19,21-22H2,1-7H3,(H,37,42)/t23-,28?,29+/m1/s1
InChIKeyKZWJVNPOAKOYHO-HASHUGQHSA-N
MW655.24 g/mol
LogP7.09
Rot. Bonds6

About tert-butyl (2S)-2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl-[(2R)-2-methylpyrrolidine-1-carbonyl]carbamoyl]-3-phenylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl-[(2R)-2-methylpyrrolidine-1-carbonyl]carbamoyl]-3-phenylpyrrolidine-1-carboxylate (PubChem CID 90876757) has the molecular formula C35H47ClN4O6 and a molecular weight of 655.24 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl-[(2R)-2-methylpyrrolidine-1-carbonyl]carbamoyl]-3-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl-[(2R)-2-methylpyrrolidine-1-carbonyl]carbamoyl]-3-phenylpyrrolidine-1-carboxylate
PubChem CID90876757
Molecular FormulaC35H47ClN4O6
Molecular Weight655.24 g/mol
Exact Mass654.32
IUPAC Nametert-butyl (2S)-2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl-[(2R)-2-methylpyrrolidine-1-carbonyl]carbamoyl]-3-phenylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CCCN1C(=O)N(Cc1cc(Cl)ccc1CNC(=O)OC(C)(C)C)C(=O)[C@@H]1C(c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H47ClN4O6/c1-23-12-11-18-38(23)32(43)40(22-26-20-27(36)16-15-25(26)21-37-31(42)45-34(2,3)4)30(41)29-28(24-13-9-8-10-14-24)17-19-39(29)33(44)46-35(5,6)7/h8-10,13-16,20,23,28-29H,11-12,17-19,21-22H2,1-7H3,(H,37,42)/t23-,28?,29+/m1/s1
InChIKeyKZWJVNPOAKOYHO-HASHUGQHSA-N
XLogP7.09
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.24
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid
CID 66523283
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
9H-fluoren-9-ylmethyl 2-[1-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 144574172
tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate
CID 112547167
tert-butyl N-[[4-chloro-2-[[[(2S)-1-[(5R)-5-hydroxyindeno[1,2-c]pyridine-5-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 11342200
tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate
CID 113383797
2-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrrole-1-carboxylic acid
CID 118482736
tert-butyl (2S)-2-[[(3S,4S)-8-chloro-3-methyl-1,1-dioxo-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]pyrrolidine-1-carboxylate
CID 51359572
tert-butyl (2S)-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 52609920
tert-butyl N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]carbamate
CID 107248664
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl N-[[2-[(cyclohexylamino)methyl]phenyl]methyl]carbamate
CID 103698918

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl-[(2R)-2-methylpyrrolidine-1-carbonyl]carbamoyl]-3-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl-[(2R)-2-methylpyrrolidine-1-carbonyl]carbamoyl]-3-phenylpyrrolidine-1-carboxylate (CID 90876757) is tert-butyl (2S)-2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl-[(2R)-2-methylpyrrolidine-1-carbonyl]carbamoyl]-3-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl-[(2R)-2-methylpyrrolidine-1-carbonyl]carbamoyl]-3-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl-[(2R)-2-methylpyrrolidine-1-carbonyl]carbamoyl]-3-phenylpyrrolidine-1-carboxylate is C[C@@H]1CCCN1C(=O)N(Cc1cc(Cl)ccc1CNC(=O)OC(C)(C)C)C(=O)[C@@H]1C(c2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl-[(2R)-2-methylpyrrolidine-1-carbonyl]carbamoyl]-3-phenylpyrrolidine-1-carboxylate?
The InChIKey is KZWJVNPOAKOYHO-HASHUGQHSA-N. The full InChI is InChI=1S/C35H47ClN4O6/c1-23-12-11-18-38(23)32(43)40(22-26-20-27(36)16-15-25(26)21-37-31(42)45-34(2,3)4)30(41)29-28(24-13-9-8-10-14-24)17-19-39(29)33(44)46-35(5,6)7/h8-10,13-16,20,23,28-29H,11-12,17-19,21-22H2,1-7H3,(H,37,42)/t23-,28?,29+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl-[(2R)-2-methylpyrrolidine-1-carbonyl]carbamoyl]-3-phenylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl-[(2R)-2-methylpyrrolidine-1-carbonyl]carbamoyl]-3-phenylpyrrolidine-1-carboxylate has a molecular weight of 655.24 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl-[(2R)-2-methylpyrrolidine-1-carbonyl]carbamoyl]-3-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90876757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).