methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-(non-8-ynoylamino)ethyl]azanium

C32H59N6O7+ — CID 176817039

IUPACmethyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-(non-8-ynoylamino)ethyl]azanium
SMILESC#CCCCCCCC(=O)NCC[N+](C)(CCC(=O)NCCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C32H58N6O7/c1-9-10-11-12-13-14-15-26(39)35-22-25-38(8,23-16-27(40)33-18-20-36-29(42)44-31(2,3)4)24-17-28(41)34-19-21-37-30(43)45-32(5,6)7/h1H,10-25H2,2-8H3,(H4-,33,34,35,36,37,39,40,41,42,43)/p+1
InChIKeyLWNRQLXZFCQNQX-UHFFFAOYSA-O
MW639.86 g/mol
LogP2.59
Rot. Bonds21

About methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-(non-8-ynoylamino)ethyl]azanium

methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-(non-8-ynoylamino)ethyl]azanium (PubChem CID 176817039) has the molecular formula C32H59N6O7+ and a molecular weight of 639.86 g/mol. Its IUPAC name is methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-(non-8-ynoylamino)ethyl]azanium.

Molecular Properties

Compound Namemethyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-(non-8-ynoylamino)ethyl]azanium
PubChem CID176817039
Molecular FormulaC32H59N6O7+
Molecular Weight639.86 g/mol
Exact Mass639.44
IUPAC Namemethyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-(non-8-ynoylamino)ethyl]azanium
SMILESC#CCCCCCCC(=O)NCC[N+](C)(CCC(=O)NCCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C32H58N6O7/c1-9-10-11-12-13-14-15-26(39)35-22-25-38(8,23-16-27(40)33-18-20-36-29(42)44-31(2,3)4)24-17-28(41)34-19-21-37-30(43)45-32(5,6)7/h1H,10-25H2,2-8H3,(H4-,33,34,35,36,37,39,40,41,42,43)/p+1
InChIKeyLWNRQLXZFCQNQX-UHFFFAOYSA-O
XLogP2.59
TPSA163.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.86
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-(non-8-ynoylamino)ethyl]azanium with MolForge

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Related Compounds

methyl N-[2-(hex-5-ynoylamino)ethyl]carbamate
CID 177307404
tert-butyl N-[6-[[5-oxo-5-(prop-2-ynylamino)pentanoyl]amino]hexyl]carbamate
CID 131750260
methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-[[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetyl]amino]ethyl]azanium;2,2,2-trifluoroacetate
CID 176653293
6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid
CID 114518044
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
tert-butyl N-[2-(4-phosphanylbutanoylamino)ethyl]carbamate
CID 90445538
methyl N-[2-(pent-4-ynoylamino)ethyl]carbamate
CID 123603019
tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
tert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate
CID 54132798

Frequently Asked Questions

What is the IUPAC name of methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-(non-8-ynoylamino)ethyl]azanium?
The IUPAC name of methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-(non-8-ynoylamino)ethyl]azanium (CID 176817039) is methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-(non-8-ynoylamino)ethyl]azanium.
What is the SMILES notation for methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-(non-8-ynoylamino)ethyl]azanium?
The canonical SMILES for methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-(non-8-ynoylamino)ethyl]azanium is C#CCCCCCCC(=O)NCC[N+](C)(CCC(=O)NCCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-(non-8-ynoylamino)ethyl]azanium?
The InChIKey is LWNRQLXZFCQNQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H58N6O7/c1-9-10-11-12-13-14-15-26(39)35-22-25-38(8,23-16-27(40)33-18-20-36-29(42)44-31(2,3)4)24-17-28(41)34-19-21-37-30(43)45-32(5,6)7/h1H,10-25H2,2-8H3,(H4-,33,34,35,36,37,39,40,41,42,43)/p+1.
What are the key properties of methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-(non-8-ynoylamino)ethyl]azanium?
methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-(non-8-ynoylamino)ethyl]azanium has a molecular weight of 639.86 g/mol, XLogP of 2.59, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-(non-8-ynoylamino)ethyl]azanium is sourced from PubChem (CID 176817039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).