(3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexene-1-carboxamide

C17H30N4O5 — CID 11866105

IUPAC(3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexene-1-carboxamide
SMILESCN[C@@H](CC(C)C)C(=O)N[C@@H]1C=C(C(=O)N[C@H](C)C(N)=O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H30N4O5/c1-8(2)5-12(19-4)17(26)21-11-6-10(7-13(22)14(11)23)16(25)20-9(3)15(18)24/h6,8-9,11-14,19,22-23H,5,7H2,1-4H3,(H2,18,24)(H,20,25)(H,21,26)/t9-,11-,12+,13-,14-/m1/s1
InChIKeyASHBUDSYSKWCHM-RGCYKPLRSA-N
MW370.45 g/mol
LogP-1.85
Rot. Bonds8

About (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexene-1-carboxamide

(3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexene-1-carboxamide (PubChem CID 11866105) has the molecular formula C17H30N4O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexene-1-carboxamide
PubChem CID11866105
Molecular FormulaC17H30N4O5
Molecular Weight370.45 g/mol
Exact Mass370.22
IUPAC Name(3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexene-1-carboxamide
SMILESCN[C@@H](CC(C)C)C(=O)N[C@@H]1C=C(C(=O)N[C@H](C)C(N)=O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H30N4O5/c1-8(2)5-12(19-4)17(26)21-11-6-10(7-13(22)14(11)23)16(25)20-9(3)15(18)24/h6,8-9,11-14,19,22-23H,5,7H2,1-4H3,(H2,18,24)(H,20,25)(H,21,26)/t9-,11-,12+,13-,14-/m1/s1
InChIKeyASHBUDSYSKWCHM-RGCYKPLRSA-N
XLogP-1.85
TPSA153.78 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 5-1.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexene-1-carboxamide with MolForge

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Related Compounds

N-(1-amino-1-oxopropan-2-yl)-4,5-dihydroxy-3-[[3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide
CID 3535141
N-(1-amino-1-oxopropan-2-yl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide
CID 3284608
N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]furan-2-carboxamide
CID 7050082
N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]piperidine-4-carboxamide
CID 7050090
N-[3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]pyrrolidine-2-carboxamide
CID 3675354
[(2S)-1-[[(1R,5R,6R)-3-[[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium
CID 11882004
N-(1-amino-4-methyl-1-oxopentan-2-yl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
CID 4650791
N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide
CID 7050084
N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-2-bromo-5-methoxybenzamide
CID 7049368
(3R,4R,5R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide
CID 11866315
(3S,4R,5R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide
CID 163024520
[(2S)-1-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium
CID 11866304

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexene-1-carboxamide?
The IUPAC name of (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexene-1-carboxamide (CID 11866105) is (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexene-1-carboxamide.
What is the SMILES notation for (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexene-1-carboxamide?
The canonical SMILES for (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexene-1-carboxamide is CN[C@@H](CC(C)C)C(=O)N[C@@H]1C=C(C(=O)N[C@H](C)C(N)=O)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexene-1-carboxamide?
The InChIKey is ASHBUDSYSKWCHM-RGCYKPLRSA-N. The full InChI is InChI=1S/C17H30N4O5/c1-8(2)5-12(19-4)17(26)21-11-6-10(7-13(22)14(11)23)16(25)20-9(3)15(18)24/h6,8-9,11-14,19,22-23H,5,7H2,1-4H3,(H2,18,24)(H,20,25)(H,21,26)/t9-,11-,12+,13-,14-/m1/s1.
What are the key properties of (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexene-1-carboxamide?
(3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexene-1-carboxamide has a molecular weight of 370.45 g/mol, XLogP of -1.85, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 11866105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).