[(2S)-1-[[(1R,5R,6R)-3-[(3-amino-3-oxopropyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium

C16H29N4O5+ — CID 11865715

IUPAC[(2S)-1-[[(1R,5R,6R)-3-[(3-amino-3-oxopropyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium
SMILESC[NH2+][C@H](C(=O)N[C@@H]1C=C(C(=O)NCCC(N)=O)C[C@@H](O)[C@@H]1O)C(C)C
InChIInChI=1S/C16H28N4O5/c1-8(2)13(18-3)16(25)20-10-6-9(7-11(21)14(10)23)15(24)19-5-4-12(17)22/h6,8,10-11,13-14,18,21,23H,4-5,7H2,1-3H3,(H2,17,22)(H,19,24)(H,20,25)/p+1/t10-,11-,13+,14-/m1/s1
InChIKeyJRFUGKHVUFYXSL-MHDGFBEUSA-O
MW357.43 g/mol
LogP-3.27
Rot. Bonds8

About [(2S)-1-[[(1R,5R,6R)-3-[(3-amino-3-oxopropyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium

[(2S)-1-[[(1R,5R,6R)-3-[(3-amino-3-oxopropyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium (PubChem CID 11865715) has the molecular formula C16H29N4O5+ and a molecular weight of 357.43 g/mol. Its IUPAC name is [(2S)-1-[[(1R,5R,6R)-3-[(3-amino-3-oxopropyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-[[(1R,5R,6R)-3-[(3-amino-3-oxopropyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium
PubChem CID11865715
Molecular FormulaC16H29N4O5+
Molecular Weight357.43 g/mol
Exact Mass357.21
IUPAC Name[(2S)-1-[[(1R,5R,6R)-3-[(3-amino-3-oxopropyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium
SMILESC[NH2+][C@H](C(=O)N[C@@H]1C=C(C(=O)NCCC(N)=O)C[C@@H](O)[C@@H]1O)C(C)C
InChIInChI=1S/C16H28N4O5/c1-8(2)13(18-3)16(25)20-10-6-9(7-11(21)14(10)23)15(24)19-5-4-12(17)22/h6,8,10-11,13-14,18,21,23H,4-5,7H2,1-3H3,(H2,17,22)(H,19,24)(H,20,25)/p+1/t10-,11-,13+,14-/m1/s1
InChIKeyJRFUGKHVUFYXSL-MHDGFBEUSA-O
XLogP-3.27
TPSA158.36 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.43
LogP ≤ 5-3.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[(1R,5R,6R)-3-[(3-amino-3-oxopropyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium with MolForge

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Launch Full Analysis

Related Compounds

N-(3-amino-3-oxopropyl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide
CID 3703993
(3S,4R,5R)-N-(4-amino-4-oxobutyl)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide
CID 162804191
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
(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
N-(3-amino-3-oxopropyl)-4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carboxamide
CID 3415014
(2R)-2-amino-N-(3-amino-3-oxopropyl)-3-methylbutanamide
CID 79011495
methyl 4-[[4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]butanoate
CID 3875386
3-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(3-amino-3-oxopropyl)benzamide;hydrochloride
CID 119318176
N-(3-amino-3-oxopropyl)-3-chloro-2-methylpropanamide
CID 62728851
5-amino-4-[[3-[(3-chloro-4-fluorobenzoyl)amino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-5-oxopentanoic acid
CID 3800405
2-[2-[[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 3801911

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,5R,6R)-3-[(3-amino-3-oxopropyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium?
The IUPAC name of [(2S)-1-[[(1R,5R,6R)-3-[(3-amino-3-oxopropyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium (CID 11865715) is [(2S)-1-[[(1R,5R,6R)-3-[(3-amino-3-oxopropyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium.
What is the SMILES notation for [(2S)-1-[[(1R,5R,6R)-3-[(3-amino-3-oxopropyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium?
The canonical SMILES for [(2S)-1-[[(1R,5R,6R)-3-[(3-amino-3-oxopropyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium is C[NH2+][C@H](C(=O)N[C@@H]1C=C(C(=O)NCCC(N)=O)C[C@@H](O)[C@@H]1O)C(C)C.
What is the InChIKey of [(2S)-1-[[(1R,5R,6R)-3-[(3-amino-3-oxopropyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium?
The InChIKey is JRFUGKHVUFYXSL-MHDGFBEUSA-O. The full InChI is InChI=1S/C16H28N4O5/c1-8(2)13(18-3)16(25)20-10-6-9(7-11(21)14(10)23)15(24)19-5-4-12(17)22/h6,8,10-11,13-14,18,21,23H,4-5,7H2,1-3H3,(H2,17,22)(H,19,24)(H,20,25)/p+1/t10-,11-,13+,14-/m1/s1.
What are the key properties of [(2S)-1-[[(1R,5R,6R)-3-[(3-amino-3-oxopropyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium?
[(2S)-1-[[(1R,5R,6R)-3-[(3-amino-3-oxopropyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium has a molecular weight of 357.43 g/mol, XLogP of -3.27, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,5R,6R)-3-[(3-amino-3-oxopropyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium is sourced from PubChem (CID 11865715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).