(3S)-1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

C36H37ClN6O5 — CID 135146354

IUPAC(3S)-1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(NC(=O)c2ccc(CN3CC[C@H](C(=O)O)C3)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CC[C@@H](O)C3)cn2)c1Cl
InChIInChI=1S/C36H37ClN6O5/c1-22-27(4-2-6-29(22)40-34(45)31-10-8-23(16-38-31)18-42-14-12-25(20-42)36(47)48)28-5-3-7-30(33(28)37)41-35(46)32-11-9-24(17-39-32)19-43-15-13-26(44)21-43/h2-11,16-17,25-26,44H,12-15,18-21H2,1H3,(H,40,45)(H,41,46)(H,47,48)/t25-,26+/m0/s1
InChIKeyHWXYSWOHMBANAC-IZZNHLLZSA-N
MW669.18 g/mol
LogP5.08
Rot. Bonds10

About (3S)-1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

(3S)-1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135146354) has the molecular formula C36H37ClN6O5 and a molecular weight of 669.18 g/mol. Its IUPAC name is (3S)-1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID135146354
Molecular FormulaC36H37ClN6O5
Molecular Weight669.18 g/mol
Exact Mass668.25
IUPAC Name(3S)-1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(NC(=O)c2ccc(CN3CC[C@H](C(=O)O)C3)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CC[C@@H](O)C3)cn2)c1Cl
InChIInChI=1S/C36H37ClN6O5/c1-22-27(4-2-6-29(22)40-34(45)31-10-8-23(16-38-31)18-42-14-12-25(20-42)36(47)48)28-5-3-7-30(33(28)37)41-35(46)32-11-9-24(17-39-32)19-43-15-13-26(44)21-43/h2-11,16-17,25-26,44H,12-15,18-21H2,1H3,(H,40,45)(H,41,46)(H,47,48)/t25-,26+/m0/s1
InChIKeyHWXYSWOHMBANAC-IZZNHLLZSA-N
XLogP5.08
TPSA147.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.18
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

CID 135146317
CID 135146317
CID 139375272
CID 139375272
CID 155384985
CID 155384985
CID 155385005
CID 155385005
CID 135146310
CID 135146310
CID 135146330
CID 135146330
CID 135146335
CID 135146335
CID 135146343
CID 135146343
CID 135146357
CID 135146357
CID 135146358
CID 135146358
CID 135146362
CID 135146362
CID 135146364
CID 135146364

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (CID 135146354) is (3S)-1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(NC(=O)c2ccc(CN3CC[C@H](C(=O)O)C3)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CC[C@@H](O)C3)cn2)c1Cl.
What is the InChIKey of (3S)-1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HWXYSWOHMBANAC-IZZNHLLZSA-N. The full InChI is InChI=1S/C36H37ClN6O5/c1-22-27(4-2-6-29(22)40-34(45)31-10-8-23(16-38-31)18-42-14-12-25(20-42)36(47)48)28-5-3-7-30(33(28)37)41-35(46)32-11-9-24(17-39-32)19-43-15-13-26(44)21-43/h2-11,16-17,25-26,44H,12-15,18-21H2,1H3,(H,40,45)(H,41,46)(H,47,48)/t25-,26+/m0/s1.
What are the key properties of (3S)-1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 669.18 g/mol, XLogP of 5.08, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[6-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135146354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).