ethyl N-[(2S)-1-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C18H34N4O6 — CID 90984912

IUPACethyl N-[(2S)-1-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](C(=O)NC(C)NC(=O)[C@@H](NC(=O)OCC)C(C)C)C(C)C
InChIInChI=1S/C18H34N4O6/c1-8-27-17(25)21-13(10(3)4)15(23)19-12(7)20-16(24)14(11(5)6)22-18(26)28-9-2/h10-14H,8-9H2,1-7H3,(H,19,23)(H,20,24)(H,21,25)(H,22,26)/t13-,14-/m0/s1
InChIKeyONFZBCSNVPKQGR-KBPBESRZSA-N
MW402.49 g/mol
LogP1.11
Rot. Bonds10

About ethyl N-[(2S)-1-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

ethyl N-[(2S)-1-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90984912) has the molecular formula C18H34N4O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is ethyl N-[(2S)-1-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2S)-1-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID90984912
Molecular FormulaC18H34N4O6
Molecular Weight402.49 g/mol
Exact Mass402.25
IUPAC Nameethyl N-[(2S)-1-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](C(=O)NC(C)NC(=O)[C@@H](NC(=O)OCC)C(C)C)C(C)C
InChIInChI=1S/C18H34N4O6/c1-8-27-17(25)21-13(10(3)4)15(23)19-12(7)20-16(24)14(11(5)6)22-18(26)28-9-2/h10-14H,8-9H2,1-7H3,(H,19,23)(H,20,24)(H,21,25)(H,22,26)/t13-,14-/m0/s1
InChIKeyONFZBCSNVPKQGR-KBPBESRZSA-N
XLogP1.11
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-1-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2S)-1-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90984912) is ethyl N-[(2S)-1-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2S)-1-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2S)-1-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(=O)N[C@H](C(=O)NC(C)NC(=O)[C@@H](NC(=O)OCC)C(C)C)C(C)C.
What is the InChIKey of ethyl N-[(2S)-1-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ONFZBCSNVPKQGR-KBPBESRZSA-N. The full InChI is InChI=1S/C18H34N4O6/c1-8-27-17(25)21-13(10(3)4)15(23)19-12(7)20-16(24)14(11(5)6)22-18(26)28-9-2/h10-14H,8-9H2,1-7H3,(H,19,23)(H,20,24)(H,21,25)(H,22,26)/t13-,14-/m0/s1.
What are the key properties of ethyl N-[(2S)-1-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
ethyl N-[(2S)-1-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 402.49 g/mol, XLogP of 1.11, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S)-1-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90984912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).