1-amino-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]cycloheptane-1-carboxamide

C16H30N4O3 — CID 54078239

IUPAC1-amino-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]cycloheptane-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1(N)CCCCCC1)C(=O)NCC(N)=O
InChIInChI=1S/C16H30N4O3/c1-11(2)9-12(14(22)19-10-13(17)21)20-15(23)16(18)7-5-3-4-6-8-16/h11-12H,3-10,18H2,1-2H3,(H2,17,21)(H,19,22)(H,20,23)/t12-/m0/s1
InChIKeyMLFVFLTXKMIUIT-LBPRGKRZSA-N
MW326.44 g/mol
LogP0.17
Rot. Bonds7

About 1-amino-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]cycloheptane-1-carboxamide

1-amino-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]cycloheptane-1-carboxamide (PubChem CID 54078239) has the molecular formula C16H30N4O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-amino-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]cycloheptane-1-carboxamide
PubChem CID54078239
Molecular FormulaC16H30N4O3
Molecular Weight326.44 g/mol
Exact Mass326.23
IUPAC Name1-amino-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]cycloheptane-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1(N)CCCCCC1)C(=O)NCC(N)=O
InChIInChI=1S/C16H30N4O3/c1-11(2)9-12(14(22)19-10-13(17)21)20-15(23)16(18)7-5-3-4-6-8-16/h11-12H,3-10,18H2,1-2H3,(H2,17,21)(H,19,22)(H,20,23)/t12-/m0/s1
InChIKeyMLFVFLTXKMIUIT-LBPRGKRZSA-N
XLogP0.17
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]cycloheptane-1-carboxamide?
The IUPAC name of 1-amino-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]cycloheptane-1-carboxamide (CID 54078239) is 1-amino-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]cycloheptane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]cycloheptane-1-carboxamide?
The canonical SMILES for 1-amino-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]cycloheptane-1-carboxamide is CC(C)C[C@H](NC(=O)C1(N)CCCCCC1)C(=O)NCC(N)=O.
What is the InChIKey of 1-amino-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]cycloheptane-1-carboxamide?
The InChIKey is MLFVFLTXKMIUIT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H30N4O3/c1-11(2)9-12(14(22)19-10-13(17)21)20-15(23)16(18)7-5-3-4-6-8-16/h11-12H,3-10,18H2,1-2H3,(H2,17,21)(H,19,22)(H,20,23)/t12-/m0/s1.
What are the key properties of 1-amino-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]cycloheptane-1-carboxamide?
1-amino-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]cycloheptane-1-carboxamide has a molecular weight of 326.44 g/mol, XLogP of 0.17, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]cycloheptane-1-carboxamide is sourced from PubChem (CID 54078239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).