(2R)-2-[[(2R)-2-[[(2S)-2-[[(1S,5R)-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(3-chloro-2-methylphenyl)propanoic acid

C35H44ClN5O5 — CID 11365775

IUPAC(2R)-2-[[(2R)-2-[[(2S)-2-[[(1S,5R)-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(3-chloro-2-methylphenyl)propanoic acid
SMILESCc1c(Cl)cccc1C[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)N1C[C@@H]2CC[C@@H](C2)C1)C(=O)O
InChIInChI=1S/C35H44ClN5O5/c1-20(2)13-29(40-35(46)41-18-22-11-12-23(14-22)19-41)32(42)38-30(16-25-17-37-28-10-5-4-8-26(25)28)33(43)39-31(34(44)45)15-24-7-6-9-27(36)21(24)3/h4-10,17,20,22-23,29-31,37H,11-16,18-19H2,1-3H3,(H,38,42)(H,39,43)(H,40,46)(H,44,45)/t22-,23+,29-,30+,31+/m0/s1
InChIKeyQMEBHEGUDUJYFN-MAHTYFRGSA-N
MW650.22 g/mol
LogP4.83
Rot. Bonds12

About (2R)-2-[[(2R)-2-[[(2S)-2-[[(1S,5R)-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(3-chloro-2-methylphenyl)propanoic acid

(2R)-2-[[(2R)-2-[[(2S)-2-[[(1S,5R)-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(3-chloro-2-methylphenyl)propanoic acid (PubChem CID 11365775) has the molecular formula C35H44ClN5O5 and a molecular weight of 650.22 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2S)-2-[[(1S,5R)-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(3-chloro-2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-[[(2S)-2-[[(1S,5R)-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(3-chloro-2-methylphenyl)propanoic acid
PubChem CID11365775
Molecular FormulaC35H44ClN5O5
Molecular Weight650.22 g/mol
Exact Mass649.30
IUPAC Name(2R)-2-[[(2R)-2-[[(2S)-2-[[(1S,5R)-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(3-chloro-2-methylphenyl)propanoic acid
SMILESCc1c(Cl)cccc1C[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)N1C[C@@H]2CC[C@@H](C2)C1)C(=O)O
InChIInChI=1S/C35H44ClN5O5/c1-20(2)13-29(40-35(46)41-18-22-11-12-23(14-22)19-41)32(42)38-30(16-25-17-37-28-10-5-4-8-26(25)28)33(43)39-31(34(44)45)15-24-7-6-9-27(36)21(24)3/h4-10,17,20,22-23,29-31,37H,11-16,18-19H2,1-3H3,(H,38,42)(H,39,43)(H,40,46)(H,44,45)/t22-,23+,29-,30+,31+/m0/s1
InChIKeyQMEBHEGUDUJYFN-MAHTYFRGSA-N
XLogP4.83
TPSA143.63 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.22
LogP ≤ 54.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[(2R)-2-[[(2S)-2-[[(1S,5R)-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(3-chloro-2-methylphenyl)propanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 67652101
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25232584
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71390931
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 14308361
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175717213
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222164
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 18236888
(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003387
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18301229
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18236820

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[(2S)-2-[[(1S,5R)-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(3-chloro-2-methylphenyl)propanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-[[(2S)-2-[[(1S,5R)-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(3-chloro-2-methylphenyl)propanoic acid (CID 11365775) is (2R)-2-[[(2R)-2-[[(2S)-2-[[(1S,5R)-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(3-chloro-2-methylphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2S)-2-[[(1S,5R)-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(3-chloro-2-methylphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-[[(2S)-2-[[(1S,5R)-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(3-chloro-2-methylphenyl)propanoic acid is Cc1c(Cl)cccc1C[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)N1C[C@@H]2CC[C@@H](C2)C1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-2-[[(2S)-2-[[(1S,5R)-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(3-chloro-2-methylphenyl)propanoic acid?
The InChIKey is QMEBHEGUDUJYFN-MAHTYFRGSA-N. The full InChI is InChI=1S/C35H44ClN5O5/c1-20(2)13-29(40-35(46)41-18-22-11-12-23(14-22)19-41)32(42)38-30(16-25-17-37-28-10-5-4-8-26(25)28)33(43)39-31(34(44)45)15-24-7-6-9-27(36)21(24)3/h4-10,17,20,22-23,29-31,37H,11-16,18-19H2,1-3H3,(H,38,42)(H,39,43)(H,40,46)(H,44,45)/t22-,23+,29-,30+,31+/m0/s1.
What are the key properties of (2R)-2-[[(2R)-2-[[(2S)-2-[[(1S,5R)-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(3-chloro-2-methylphenyl)propanoic acid?
(2R)-2-[[(2R)-2-[[(2S)-2-[[(1S,5R)-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(3-chloro-2-methylphenyl)propanoic acid has a molecular weight of 650.22 g/mol, XLogP of 4.83, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-[[(2S)-2-[[(1S,5R)-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(3-chloro-2-methylphenyl)propanoic acid is sourced from PubChem (CID 11365775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).