(2R)-2-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]hexanoyl]amino]propanoyl]amino]hexanoic acid

C31H46ClN5O5 — CID 10531709

IUPAC(2R)-2-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]hexanoyl]amino]propanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)N[C@H](Cc1c(Cl)[nH]c2ccccc12)C(=O)N[C@H](CCCC)C(=O)O
InChIInChI=1S/C31H46ClN5O5/c1-5-7-15-24(36-31(42)37-19(3)12-11-13-20(37)4)28(38)35-26(29(39)34-25(30(40)41)16-8-6-2)18-22-21-14-9-10-17-23(21)33-27(22)32/h9-10,14,17,19-20,24-26,33H,5-8,11-13,15-16,18H2,1-4H3,(H,34,39)(H,35,38)(H,36,42)(H,40,41)/t19-,20+,24-,25+,26+/m0/s1
InChIKeyVPODUSBOCNZAFZ-QPKFISTISA-N
MW604.19 g/mol
LogP5.14
Rot. Bonds14

About (2R)-2-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]hexanoyl]amino]propanoyl]amino]hexanoic acid

(2R)-2-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]hexanoyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 10531709) has the molecular formula C31H46ClN5O5 and a molecular weight of 604.19 g/mol. Its IUPAC name is (2R)-2-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]hexanoyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]hexanoyl]amino]propanoyl]amino]hexanoic acid
PubChem CID10531709
Molecular FormulaC31H46ClN5O5
Molecular Weight604.19 g/mol
Exact Mass603.32
IUPAC Name(2R)-2-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]hexanoyl]amino]propanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)N[C@H](Cc1c(Cl)[nH]c2ccccc12)C(=O)N[C@H](CCCC)C(=O)O
InChIInChI=1S/C31H46ClN5O5/c1-5-7-15-24(36-31(42)37-19(3)12-11-13-20(37)4)28(38)35-26(29(39)34-25(30(40)41)16-8-6-2)18-22-21-14-9-10-17-23(21)33-27(22)32/h9-10,14,17,19-20,24-26,33H,5-8,11-13,15-16,18H2,1-4H3,(H,34,39)(H,35,38)(H,36,42)(H,40,41)/t19-,20+,24-,25+,26+/m0/s1
InChIKeyVPODUSBOCNZAFZ-QPKFISTISA-N
XLogP5.14
TPSA143.63 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.19
LogP ≤ 55.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]hexanoyl]amino]propanoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-chloro-3-[(2R)-2-[[(2S)-3-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]propanoyl]amino]-3-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
CID 11803248
(2R)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]pentanoic acid
CID 107567758
methyl (2R)-2-[[(2R)-2-[[2-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]acetyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate
CID 10555545
methyl (2R)-2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 10628383
methyl 3-[3-[[1-[3-(dihydroxyamino)oxypropoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate
CID 70639613
methyl 3-[3-[[(2R)-1-[4-(dihydroxyamino)oxybutoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate
CID 89145172
(2R)-5-amino-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 104935529
N-[1-[[1-[[(1S)-1-azidopentyl]amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2,6-dimethylpiperidine-1-carboxamide
CID 70965801
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175884599
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid
CID 175837350
2-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoic acid
CID 141150284
(2S)-2-[[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483588

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]hexanoyl]amino]propanoyl]amino]hexanoic acid?
The IUPAC name of (2R)-2-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]hexanoyl]amino]propanoyl]amino]hexanoic acid (CID 10531709) is (2R)-2-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]hexanoyl]amino]propanoyl]amino]hexanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]hexanoyl]amino]propanoyl]amino]hexanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]hexanoyl]amino]propanoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)N[C@H](Cc1c(Cl)[nH]c2ccccc12)C(=O)N[C@H](CCCC)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]hexanoyl]amino]propanoyl]amino]hexanoic acid?
The InChIKey is VPODUSBOCNZAFZ-QPKFISTISA-N. The full InChI is InChI=1S/C31H46ClN5O5/c1-5-7-15-24(36-31(42)37-19(3)12-11-13-20(37)4)28(38)35-26(29(39)34-25(30(40)41)16-8-6-2)18-22-21-14-9-10-17-23(21)33-27(22)32/h9-10,14,17,19-20,24-26,33H,5-8,11-13,15-16,18H2,1-4H3,(H,34,39)(H,35,38)(H,36,42)(H,40,41)/t19-,20+,24-,25+,26+/m0/s1.
What are the key properties of (2R)-2-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]hexanoyl]amino]propanoyl]amino]hexanoic acid?
(2R)-2-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]hexanoyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 604.19 g/mol, XLogP of 5.14, 14 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]hexanoyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 10531709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).