N-(6-amino-2-oxohexan-3-yl)-2-(2-aminopropanoylamino)-3-(4-hydroxycyclohexa-1,5-dien-1-yl)propanamide

C18H30N4O4 — CID 91457148

IUPACN-(6-amino-2-oxohexan-3-yl)-2-(2-aminopropanoylamino)-3-(4-hydroxycyclohexa-1,5-dien-1-yl)propanamide
SMILESCC(=O)C(CCCN)NC(=O)C(CC1=CCC(O)C=C1)NC(=O)C(C)N
InChIInChI=1S/C18H30N4O4/c1-11(20)17(25)22-16(10-13-5-7-14(24)8-6-13)18(26)21-15(12(2)23)4-3-9-19/h5-7,11,14-16,24H,3-4,8-10,19-20H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyDQAVSHPBVOIECI-UHFFFAOYSA-N
MW366.46 g/mol
LogP-0.73
Rot. Bonds10

About N-(6-amino-2-oxohexan-3-yl)-2-(2-aminopropanoylamino)-3-(4-hydroxycyclohexa-1,5-dien-1-yl)propanamide

N-(6-amino-2-oxohexan-3-yl)-2-(2-aminopropanoylamino)-3-(4-hydroxycyclohexa-1,5-dien-1-yl)propanamide (PubChem CID 91457148) has the molecular formula C18H30N4O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is N-(6-amino-2-oxohexan-3-yl)-2-(2-aminopropanoylamino)-3-(4-hydroxycyclohexa-1,5-dien-1-yl)propanamide.

Molecular Properties

Compound NameN-(6-amino-2-oxohexan-3-yl)-2-(2-aminopropanoylamino)-3-(4-hydroxycyclohexa-1,5-dien-1-yl)propanamide
PubChem CID91457148
Molecular FormulaC18H30N4O4
Molecular Weight366.46 g/mol
Exact Mass366.23
IUPAC NameN-(6-amino-2-oxohexan-3-yl)-2-(2-aminopropanoylamino)-3-(4-hydroxycyclohexa-1,5-dien-1-yl)propanamide
SMILESCC(=O)C(CCCN)NC(=O)C(CC1=CCC(O)C=C1)NC(=O)C(C)N
InChIInChI=1S/C18H30N4O4/c1-11(20)17(25)22-16(10-13-5-7-14(24)8-6-13)18(26)21-15(12(2)23)4-3-9-19/h5-7,11,14-16,24H,3-4,8-10,19-20H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyDQAVSHPBVOIECI-UHFFFAOYSA-N
XLogP-0.73
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 5-0.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 3036472
acetic acid;(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 67845541
(2R)-2,6-diamino-N-[(3R)-7-amino-2-oxoheptan-3-yl]hexanamide
CID 178156190
(2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]heptanoic acid
CID 175695979
2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]butanedioic acid
CID 18218444
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 18237103
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18237209
N-(7-amino-1-fluoro-2-oxoheptan-3-yl)-2-(2-aminopropanoylamino)-3-phenylpropanamide;dihydrochloride
CID 131865494
2,6-diamino-N-[6-amino-1-[[5-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-6-oxoheptyl]amino]-1-oxohexan-2-yl]hexanamide;2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-oxoheptyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide;2,6-diamino-N-[5-(2,6-diaminohexanoylamino)-6-oxoheptyl]hexanamide
CID 161482186
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18237313
6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 19067714
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18237971

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-2-oxohexan-3-yl)-2-(2-aminopropanoylamino)-3-(4-hydroxycyclohexa-1,5-dien-1-yl)propanamide?
The IUPAC name of N-(6-amino-2-oxohexan-3-yl)-2-(2-aminopropanoylamino)-3-(4-hydroxycyclohexa-1,5-dien-1-yl)propanamide (CID 91457148) is N-(6-amino-2-oxohexan-3-yl)-2-(2-aminopropanoylamino)-3-(4-hydroxycyclohexa-1,5-dien-1-yl)propanamide.
What is the SMILES notation for N-(6-amino-2-oxohexan-3-yl)-2-(2-aminopropanoylamino)-3-(4-hydroxycyclohexa-1,5-dien-1-yl)propanamide?
The canonical SMILES for N-(6-amino-2-oxohexan-3-yl)-2-(2-aminopropanoylamino)-3-(4-hydroxycyclohexa-1,5-dien-1-yl)propanamide is CC(=O)C(CCCN)NC(=O)C(CC1=CCC(O)C=C1)NC(=O)C(C)N.
What is the InChIKey of N-(6-amino-2-oxohexan-3-yl)-2-(2-aminopropanoylamino)-3-(4-hydroxycyclohexa-1,5-dien-1-yl)propanamide?
The InChIKey is DQAVSHPBVOIECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O4/c1-11(20)17(25)22-16(10-13-5-7-14(24)8-6-13)18(26)21-15(12(2)23)4-3-9-19/h5-7,11,14-16,24H,3-4,8-10,19-20H2,1-2H3,(H,21,26)(H,22,25).
What are the key properties of N-(6-amino-2-oxohexan-3-yl)-2-(2-aminopropanoylamino)-3-(4-hydroxycyclohexa-1,5-dien-1-yl)propanamide?
N-(6-amino-2-oxohexan-3-yl)-2-(2-aminopropanoylamino)-3-(4-hydroxycyclohexa-1,5-dien-1-yl)propanamide has a molecular weight of 366.46 g/mol, XLogP of -0.73, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-2-oxohexan-3-yl)-2-(2-aminopropanoylamino)-3-(4-hydroxycyclohexa-1,5-dien-1-yl)propanamide is sourced from PubChem (CID 91457148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).