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

C32H50N8O3 — CID 70965801

IUPACN-[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
SMILESCCCC[C@H](N=[N+]=[N-])NC(=O)C(Cc1cn(C)c2ccccc12)NC(=O)C(CC(C)(C)C)NC(=O)N1C(C)CCCC1C
InChIInChI=1S/C32H50N8O3/c1-8-9-17-28(37-38-33)36-29(41)25(18-23-20-39(7)27-16-11-10-15-24(23)27)34-30(42)26(19-32(4,5)6)35-31(43)40-21(2)13-12-14-22(40)3/h10-11,15-16,20-22,25-26,28H,8-9,12-14,17-19H2,1-7H3,(H,34,42)(H,35,43)(H,36,41)/t21?,22?,25?,26?,28-/m0/s1
InChIKeyLRPDHJHUAGHVAC-UZQKDVTISA-N
MW594.81 g/mol
LogP5.93
Rot. Bonds12

About 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

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 (PubChem CID 70965801) has the molecular formula C32H50N8O3 and a molecular weight of 594.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID70965801
Molecular FormulaC32H50N8O3
Molecular Weight594.81 g/mol
Exact Mass594.40
IUPAC NameN-[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
SMILESCCCC[C@H](N=[N+]=[N-])NC(=O)C(Cc1cn(C)c2ccccc12)NC(=O)C(CC(C)(C)C)NC(=O)N1C(C)CCCC1C
InChIInChI=1S/C32H50N8O3/c1-8-9-17-28(37-38-33)36-29(41)25(18-23-20-39(7)27-16-11-10-15-24(23)27)34-30(42)26(19-32(4,5)6)35-31(43)40-21(2)13-12-14-22(40)3/h10-11,15-16,20-22,25-26,28H,8-9,12-14,17-19H2,1-7H3,(H,34,42)(H,35,43)(H,36,41)/t21?,22?,25?,26?,28-/m0/s1
InChIKeyLRPDHJHUAGHVAC-UZQKDVTISA-N
XLogP5.93
TPSA144.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.81
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
(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 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
tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
CID 175532862
(2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126483043
(2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126498928
2-(1-chloropiperidin-4-yl)ethyl (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoate
CID 126498949
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
CID 155104980

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[C@H](N=[N+]=[N-])NC(=O)C(Cc1cn(C)c2ccccc12)NC(=O)C(CC(C)(C)C)NC(=O)N1C(C)CCCC1C.
What is the InChIKey of 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?
The InChIKey is LRPDHJHUAGHVAC-UZQKDVTISA-N. The full InChI is InChI=1S/C32H50N8O3/c1-8-9-17-28(37-38-33)36-29(41)25(18-23-20-39(7)27-16-11-10-15-24(23)27)34-30(42)26(19-32(4,5)6)35-31(43)40-21(2)13-12-14-22(40)3/h10-11,15-16,20-22,25-26,28H,8-9,12-14,17-19H2,1-7H3,(H,34,42)(H,35,43)(H,36,41)/t21?,22?,25?,26?,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 594.81 g/mol, XLogP of 5.93, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70965801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).