methyl N-[6-[[8-isocyanato-2-(isocyanatocarbamoyl)octanoyl]amino]hexyl]carbamate

C19H31N5O6 — CID 161037647

IUPACmethyl N-[6-[[8-isocyanato-2-(isocyanatocarbamoyl)octanoyl]amino]hexyl]carbamate
SMILESCOC(=O)NCCCCCCNC(=O)C(CCCCCCN=C=O)C(=O)NN=C=O
InChIInChI=1S/C19H31N5O6/c1-30-19(29)22-13-9-5-4-8-12-21-17(27)16(18(28)24-23-15-26)10-6-2-3-7-11-20-14-25/h16H,2-13H2,1H3,(H,21,27)(H,22,29)(H,24,28)
InChIKeyHNNZYUWKSNGMQC-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.29
Rot. Bonds17

About methyl N-[6-[[8-isocyanato-2-(isocyanatocarbamoyl)octanoyl]amino]hexyl]carbamate

methyl N-[6-[[8-isocyanato-2-(isocyanatocarbamoyl)octanoyl]amino]hexyl]carbamate (PubChem CID 161037647) has the molecular formula C19H31N5O6 and a molecular weight of 425.49 g/mol. Its IUPAC name is methyl N-[6-[[8-isocyanato-2-(isocyanatocarbamoyl)octanoyl]amino]hexyl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[[8-isocyanato-2-(isocyanatocarbamoyl)octanoyl]amino]hexyl]carbamate
PubChem CID161037647
Molecular FormulaC19H31N5O6
Molecular Weight425.49 g/mol
Exact Mass425.23
IUPAC Namemethyl N-[6-[[8-isocyanato-2-(isocyanatocarbamoyl)octanoyl]amino]hexyl]carbamate
SMILESCOC(=O)NCCCCCCNC(=O)C(CCCCCCN=C=O)C(=O)NN=C=O
InChIInChI=1S/C19H31N5O6/c1-30-19(29)22-13-9-5-4-8-12-21-17(27)16(18(28)24-23-15-26)10-6-2-3-7-11-20-14-25/h16H,2-13H2,1H3,(H,21,27)(H,22,29)(H,24,28)
InChIKeyHNNZYUWKSNGMQC-UHFFFAOYSA-N
XLogP1.29
TPSA155.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(5-isocyanatopentyl)carbamate
CID 88633869
deuterium monohydride;1,3-diisocyanatopropane;dimethyl carbonate;hexane-1,6-diamine;methane;methyl N-[6-(methoxycarbonylamino)hexyl]carbamate;hydrate
CID 161076549
methyl N-[10-(methoxycarbonylamino)decyl]carbamate
CID 54285968
methyl 2-chloro-6-(methoxycarbonylamino)hexanoate
CID 131859175
methyl N-[4-(methoxycarbonylamino)butyl]carbamate
CID 2255932
2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate
CID 59502567
3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea
CID 59554658
2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate
CID 134398370
dichloromethane;1,6-diisocyanatohexane;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-methoxyethyl N-(6-isocyanatohexyl)carbamate
CID 159237363
methyl N-[7-(methoxycarbonylamino)-2-methylheptan-3-yl]carbamate
CID 140837720
N-(4-isocyanatobutyl)-2-methylprop-2-enamide
CID 87112156
[2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate
CID 121277798

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[[8-isocyanato-2-(isocyanatocarbamoyl)octanoyl]amino]hexyl]carbamate?
The IUPAC name of methyl N-[6-[[8-isocyanato-2-(isocyanatocarbamoyl)octanoyl]amino]hexyl]carbamate (CID 161037647) is methyl N-[6-[[8-isocyanato-2-(isocyanatocarbamoyl)octanoyl]amino]hexyl]carbamate.
What is the SMILES notation for methyl N-[6-[[8-isocyanato-2-(isocyanatocarbamoyl)octanoyl]amino]hexyl]carbamate?
The canonical SMILES for methyl N-[6-[[8-isocyanato-2-(isocyanatocarbamoyl)octanoyl]amino]hexyl]carbamate is COC(=O)NCCCCCCNC(=O)C(CCCCCCN=C=O)C(=O)NN=C=O.
What is the InChIKey of methyl N-[6-[[8-isocyanato-2-(isocyanatocarbamoyl)octanoyl]amino]hexyl]carbamate?
The InChIKey is HNNZYUWKSNGMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O6/c1-30-19(29)22-13-9-5-4-8-12-21-17(27)16(18(28)24-23-15-26)10-6-2-3-7-11-20-14-25/h16H,2-13H2,1H3,(H,21,27)(H,22,29)(H,24,28).
What are the key properties of methyl N-[6-[[8-isocyanato-2-(isocyanatocarbamoyl)octanoyl]amino]hexyl]carbamate?
methyl N-[6-[[8-isocyanato-2-(isocyanatocarbamoyl)octanoyl]amino]hexyl]carbamate has a molecular weight of 425.49 g/mol, XLogP of 1.29, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[[8-isocyanato-2-(isocyanatocarbamoyl)octanoyl]amino]hexyl]carbamate is sourced from PubChem (CID 161037647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).