(2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid

C41H46N6O5 — CID 166042066

IUPAC(2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(NC(=O)c2cc(C3CC3)c(CN[C@H](CO)C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CN3CCCC3)cn2)c1C
InChIInChI=1S/C41H46N6O5/c1-24-30(7-5-9-34(24)45-39(49)36-17-32(26-11-12-26)28(19-42-36)20-44-38(23-48)41(51)52)31-8-6-10-35(25(31)2)46-40(50)37-18-33(27-13-14-27)29(21-43-37)22-47-15-3-4-16-47/h5-10,17-19,21,26-27,38,44,48H,3-4,11-16,20,22-23H2,1-2H3,(H,45,49)(H,46,50)(H,51,52)/t38-/m1/s1
InChIKeyGTJYKEYOTFHROW-KXQOOQHDSA-N
MW702.86 g/mol
LogP6.15
Rot. Bonds14

About (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid

(2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 166042066) has the molecular formula C41H46N6O5 and a molecular weight of 702.86 g/mol. Its IUPAC name is (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
PubChem CID166042066
Molecular FormulaC41H46N6O5
Molecular Weight702.86 g/mol
Exact Mass702.35
IUPAC Name(2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(NC(=O)c2cc(C3CC3)c(CN[C@H](CO)C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CN3CCCC3)cn2)c1C
InChIInChI=1S/C41H46N6O5/c1-24-30(7-5-9-34(24)45-39(49)36-17-32(26-11-12-26)28(19-42-36)20-44-38(23-48)41(51)52)31-8-6-10-35(25(31)2)46-40(50)37-18-33(27-13-14-27)29(21-43-37)22-47-15-3-4-16-47/h5-10,17-19,21,26-27,38,44,48H,3-4,11-16,20,22-23H2,1-2H3,(H,45,49)(H,46,50)(H,51,52)/t38-/m1/s1
InChIKeyGTJYKEYOTFHROW-KXQOOQHDSA-N
XLogP6.15
TPSA156.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.86
LogP ≤ 56.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

(2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
CID 139375139
(2S)-2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
CID 155393447
(2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(methylaminomethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
CID 166042060
2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
CID 167074507
(2S)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(1S)-1,2-dicarboxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioic acid
CID 153331977
2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[(1,2-dicarboxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioic acid
CID 155384973
(2S)-1-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 166042067
2-[[6-[[3-[3-[[5-[[(1-carboxy-2-hydroxypropyl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 155384978
diethyl (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioate
CID 139375039
4-cyclopropyl-5-[(3-hydroxypyrrolidin-1-yl)methyl]-N-[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]pyridine-2-carboxamide
CID 167074675
4-cyclopropyl-N-[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carboxamide
CID 167074806
ethyl (2S)-4-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]-2-(hydroxymethyl)butanoate
CID 160779944

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid (CID 166042066) is (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid is Cc1c(NC(=O)c2cc(C3CC3)c(CN[C@H](CO)C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CN3CCCC3)cn2)c1C.
What is the InChIKey of (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is GTJYKEYOTFHROW-KXQOOQHDSA-N. The full InChI is InChI=1S/C41H46N6O5/c1-24-30(7-5-9-34(24)45-39(49)36-17-32(26-11-12-26)28(19-42-36)20-44-38(23-48)41(51)52)31-8-6-10-35(25(31)2)46-40(50)37-18-33(27-13-14-27)29(21-43-37)22-47-15-3-4-16-47/h5-10,17-19,21,26-27,38,44,48H,3-4,11-16,20,22-23H2,1-2H3,(H,45,49)(H,46,50)(H,51,52)/t38-/m1/s1.
What are the key properties of (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
(2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 702.86 g/mol, XLogP of 6.15, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 166042066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).