[6-amino-3-[(2-amino-1-methylcycloprop-2-en-1-yl)methylcarbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] nitrooxymethyl carbonate

C32H52N4O10 — CID 143444064

IUPAC[6-amino-3-[(2-amino-1-methylcycloprop-2-en-1-yl)methylcarbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] nitrooxymethyl carbonate
SMILESCOCCCOc1cc(CC(CC(N)C(CC(C(=O)NCC2(C)C=C2N)C(C)C)OC(=O)OCO[N+](=O)[O-])C(C)C)ccc1OC
InChIInChI=1S/C32H52N4O10/c1-20(2)23(13-22-9-10-26(42-7)28(14-22)43-12-8-11-41-6)15-25(33)27(46-31(38)44-19-45-36(39)40)16-24(21(3)4)30(37)35-18-32(5)17-29(32)34/h9-10,14,17,20-21,23-25,27H,8,11-13,15-16,18-19,33-34H2,1-7H3,(H,35,37)
InChIKeyNQVGKHOZQSTSPK-UHFFFAOYSA-N
MW652.79 g/mol
LogP3.97
Rot. Bonds22

About [6-amino-3-[(2-amino-1-methylcycloprop-2-en-1-yl)methylcarbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] nitrooxymethyl carbonate

[6-amino-3-[(2-amino-1-methylcycloprop-2-en-1-yl)methylcarbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] nitrooxymethyl carbonate (PubChem CID 143444064) has the molecular formula C32H52N4O10 and a molecular weight of 652.79 g/mol. Its IUPAC name is [6-amino-3-[(2-amino-1-methylcycloprop-2-en-1-yl)methylcarbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] nitrooxymethyl carbonate.

Molecular Properties

Compound Name[6-amino-3-[(2-amino-1-methylcycloprop-2-en-1-yl)methylcarbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] nitrooxymethyl carbonate
PubChem CID143444064
Molecular FormulaC32H52N4O10
Molecular Weight652.79 g/mol
Exact Mass652.37
IUPAC Name[6-amino-3-[(2-amino-1-methylcycloprop-2-en-1-yl)methylcarbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] nitrooxymethyl carbonate
SMILESCOCCCOc1cc(CC(CC(N)C(CC(C(=O)NCC2(C)C=C2N)C(C)C)OC(=O)OCO[N+](=O)[O-])C(C)C)ccc1OC
InChIInChI=1S/C32H52N4O10/c1-20(2)23(13-22-9-10-26(42-7)28(14-22)43-12-8-11-41-6)15-25(33)27(46-31(38)44-19-45-36(39)40)16-24(21(3)4)30(37)35-18-32(5)17-29(32)34/h9-10,14,17,20-21,23-25,27H,8,11-13,15-16,18-19,33-34H2,1-7H3,(H,35,37)
InChIKeyNQVGKHOZQSTSPK-UHFFFAOYSA-N
XLogP3.97
TPSA196.73 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.79
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[6-amino-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 1-(dihydroxyamino)oxyethyl carbonate
CID 89227155
[6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 3-(nitrooxymethyl)benzoate
CID 59839028
[(3S,5S,8S)-6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 2,2-dimethylpropanoate
CID 135712820
5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-oxabicyclo[3.1.0]hexan-1-ylmethyl)-2-propan-2-ylnonanamide
CID 72555912
5-amino-N-but-2-ynyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 69125114
(2S,4S,5S,7S)-5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride
CID 122195020
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(3-phenylpropyl)-2-propan-2-ylnonanamide;hydrochloride
CID 122195013
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(2R)-2-methyl-3-(methylamino)-3-oxopropyl]-2-propan-2-ylnonanamide;hydrochloride
CID 23626584
(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrate
CID 56656057
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(1-methylazetidin-3-yl)-2-propan-2-ylnonanamide
CID 59765643
(2S,5S,7S)-5-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 163545845
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(4-methoxyphenyl)-8-methyl-2-propan-2-ylnonanamide
CID 24857113

Frequently Asked Questions

What is the IUPAC name of [6-amino-3-[(2-amino-1-methylcycloprop-2-en-1-yl)methylcarbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] nitrooxymethyl carbonate?
The IUPAC name of [6-amino-3-[(2-amino-1-methylcycloprop-2-en-1-yl)methylcarbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] nitrooxymethyl carbonate (CID 143444064) is [6-amino-3-[(2-amino-1-methylcycloprop-2-en-1-yl)methylcarbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] nitrooxymethyl carbonate.
What is the SMILES notation for [6-amino-3-[(2-amino-1-methylcycloprop-2-en-1-yl)methylcarbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] nitrooxymethyl carbonate?
The canonical SMILES for [6-amino-3-[(2-amino-1-methylcycloprop-2-en-1-yl)methylcarbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] nitrooxymethyl carbonate is COCCCOc1cc(CC(CC(N)C(CC(C(=O)NCC2(C)C=C2N)C(C)C)OC(=O)OCO[N+](=O)[O-])C(C)C)ccc1OC.
What is the InChIKey of [6-amino-3-[(2-amino-1-methylcycloprop-2-en-1-yl)methylcarbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] nitrooxymethyl carbonate?
The InChIKey is NQVGKHOZQSTSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N4O10/c1-20(2)23(13-22-9-10-26(42-7)28(14-22)43-12-8-11-41-6)15-25(33)27(46-31(38)44-19-45-36(39)40)16-24(21(3)4)30(37)35-18-32(5)17-29(32)34/h9-10,14,17,20-21,23-25,27H,8,11-13,15-16,18-19,33-34H2,1-7H3,(H,35,37).
What are the key properties of [6-amino-3-[(2-amino-1-methylcycloprop-2-en-1-yl)methylcarbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] nitrooxymethyl carbonate?
[6-amino-3-[(2-amino-1-methylcycloprop-2-en-1-yl)methylcarbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] nitrooxymethyl carbonate has a molecular weight of 652.79 g/mol, XLogP of 3.97, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-3-[(2-amino-1-methylcycloprop-2-en-1-yl)methylcarbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] nitrooxymethyl carbonate is sourced from PubChem (CID 143444064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).