methyl (2S)-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C18H33N5O5 — CID 122546041

IUPACmethyl (2S)-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)NCCCC1(C)N=N1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33N5O5/c1-17(2,3)28-16(26)21-13(14(24)27-5)9-6-7-11-19-15(25)20-12-8-10-18(4)22-23-18/h13H,6-12H2,1-5H3,(H,21,26)(H2,19,20,25)/t13-/m0/s1
InChIKeyWCXRHZXXIKBPGI-ZDUSSCGKSA-N
MW399.49 g/mol
LogP2.48
Rot. Bonds11

About methyl (2S)-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl (2S)-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 122546041) has the molecular formula C18H33N5O5 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl (2S)-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID122546041
Molecular FormulaC18H33N5O5
Molecular Weight399.49 g/mol
Exact Mass399.25
IUPAC Namemethyl (2S)-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)NCCCC1(C)N=N1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33N5O5/c1-17(2,3)28-16(26)21-13(14(24)27-5)9-6-7-11-19-15(25)20-12-8-10-18(4)22-23-18/h13H,6-12H2,1-5H3,(H,21,26)(H2,19,20,25)/t13-/m0/s1
InChIKeyWCXRHZXXIKBPGI-ZDUSSCGKSA-N
XLogP2.48
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-6-[3-(3-methyldiaziridin-3-yl)propylcarbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122609745
tert-butyl (2S)-2-[2-(3-methyldiazirin-3-yl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 164724803
methyl 6-(2-aminopropanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175110455
methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoate
CID 101379021
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122173697
methyl 5-(1-aminocyclopropyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 175669579
methyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate
CID 11219607
methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419542
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of methyl (2S)-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 122546041) is methyl (2S)-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for methyl (2S)-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for methyl (2S)-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COC(=O)[C@H](CCCCNC(=O)NCCCC1(C)N=N1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is WCXRHZXXIKBPGI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H33N5O5/c1-17(2,3)28-16(26)21-13(14(24)27-5)9-6-7-11-19-15(25)20-12-8-10-18(4)22-23-18/h13H,6-12H2,1-5H3,(H,21,26)(H2,19,20,25)/t13-/m0/s1.
What are the key properties of methyl (2S)-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
methyl (2S)-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 399.49 g/mol, XLogP of 2.48, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 122546041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).