sodium (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate

C34H50N5NaO7 — CID 16759603

IUPACsodium (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate
SMILESCCCC[C@@H](NC(=O)[C@@H](Cc1cn(C(=O)OC)c2ccccc12)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)[O-].[Na+]
InChIInChI=1S/C34H51N5O7.Na/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3;/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43);/q;+1/p-1/t21-,22+,25-,26-,27+;/m1./s1
InChIKeyQCVIFBRTTLMEOV-FUKQNADPSA-M
MW663.79 g/mol
LogP0.49
Rot. Bonds12

About sodium (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate

sodium (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate (PubChem CID 16759603) has the molecular formula C34H50N5NaO7 and a molecular weight of 663.79 g/mol. Its IUPAC name is sodium (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate.

Molecular Properties

Compound Namesodium (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate
PubChem CID16759603
Molecular FormulaC34H50N5NaO7
Molecular Weight663.79 g/mol
Exact Mass663.36
IUPAC Namesodium (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate
SMILESCCCC[C@@H](NC(=O)[C@@H](Cc1cn(C(=O)OC)c2ccccc12)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)[O-].[Na+]
InChIInChI=1S/C34H51N5O7.Na/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3;/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43);/q;+1/p-1/t21-,22+,25-,26-,27+;/m1./s1
InChIKeyQCVIFBRTTLMEOV-FUKQNADPSA-M
XLogP0.49
TPSA161.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.79
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze sodium (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

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
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
sodium (2S)-2-[[(2R)-2-(deuterioamino)-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate
CID 142735233
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)-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
tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
CID 131981855
(2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 131719297
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid
CID 71490094
methyl 3-[(2S,5S)-2-[[(2R)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-5-ethyl-6-oxoheptyl]-5-methoxyindole-1-carboxylate
CID 160843672
(2R)-N-[(2R,5S)-5-acetyl-1-(2-bromo-1H-indol-3-yl)-3-oxooct-7-en-2-yl]-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methylpentanamide;2-cyclopropyl-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-[(2R,5R)-1-(2-methyl-1H-indol-3-yl)-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]-4-oxobutanamide;methyl 3-[(2R,5S)-2-[[(2R)-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-3-oxo-5-(1H-1,2,4-triazol-5-yl)nonyl]indole-1-carboxylate
CID 162083958
tert-butyl 3-[(2S)-3-(benzylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]indole-1-carboxylate
CID 10794204

Frequently Asked Questions

What is the IUPAC name of sodium (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate?
The IUPAC name of sodium (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate (CID 16759603) is sodium (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate.
What is the SMILES notation for sodium (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate?
The canonical SMILES for sodium (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate is CCCC[C@@H](NC(=O)[C@@H](Cc1cn(C(=O)OC)c2ccccc12)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate?
The InChIKey is QCVIFBRTTLMEOV-FUKQNADPSA-M. The full InChI is InChI=1S/C34H51N5O7.Na/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3;/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43);/q;+1/p-1/t21-,22+,25-,26-,27+;/m1./s1.
What are the key properties of sodium (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate?
sodium (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate has a molecular weight of 663.79 g/mol, XLogP of 0.49, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate is sourced from PubChem (CID 16759603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).