(2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-oxa-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid

C21H34N6O6 — CID 162662032

IUPAC(2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-oxa-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid
SMILESCC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCCN)C(=O)O)CCCCNC(=O)c2coc1n2
InChIInChI=1S/C21H34N6O6/c1-12(2)16-19-24-15(11-33-19)17(28)23-10-6-4-7-13(18(29)27-16)25-21(32)26-14(20(30)31)8-3-5-9-22/h11-14,16H,3-10,22H2,1-2H3,(H,23,28)(H,27,29)(H,30,31)(H2,25,26,32)/t13-,14+,16+/m1/s1
InChIKeyIVSZWCXUYIMPML-YCPHGPKFSA-N
MW466.54 g/mol
LogP0.65
Rot. Bonds8

About (2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-oxa-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid

(2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-oxa-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid (PubChem CID 162662032) has the molecular formula C21H34N6O6 and a molecular weight of 466.54 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-oxa-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-oxa-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid
PubChem CID162662032
Molecular FormulaC21H34N6O6
Molecular Weight466.54 g/mol
Exact Mass466.25
IUPAC Name(2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-oxa-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid
SMILESCC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCCN)C(=O)O)CCCCNC(=O)c2coc1n2
InChIInChI=1S/C21H34N6O6/c1-12(2)16-19-24-15(11-33-19)17(28)23-10-6-4-7-13(18(29)27-16)25-21(32)26-14(20(30)31)8-3-5-9-22/h11-14,16H,3-10,22H2,1-2H3,(H,23,28)(H,27,29)(H,30,31)(H2,25,26,32)/t13-,14+,16+/m1/s1
InChIKeyIVSZWCXUYIMPML-YCPHGPKFSA-N
XLogP0.65
TPSA188.68 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 50.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-oxa-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid with MolForge

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 71566581
(S)-2-(2-((S)-1-((tert-Butoxycarbonyl)amino)-3-methylbutyl)oxazole-4-carboxamido)-5-guanidinopentanoic acid
CID 71768012
(2S,3R)-2-{[(2S)-1-({2-[(1S)-1-aminoethyl]-1,3-oxazol-4-yl}carbonyl)pyrrolidin-2-yl]formamido}-3-methylpentanoic acid
CID 23647738
N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-2,11-dimethyl-6-(2-methylpropyl)-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide
CID 134140769
N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-6-propyl-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide
CID 134143278
(S)-2-(2-((S)-1-((tert-butoxycarbonyl)amino)-3-methylbutyl)oxazole-4-carboxamido)-5-ureidopentanoic acid
CID 117628102
1-{2-[(1S)-1-Aminoethyl]-1,3-oxazole-4-carbonyl}-L-prolyl-L-isoleucine
CID 44429356
4-(2-Methyloxazoyl)-Cha-Ile-NH2
CID 49788155
(S)-2-(2-((S)-1-((tert-Butoxycarbonyl)amino)-2-cyclohexylethyl)oxazole-4-carboxamido)-5-guanidinopentanoic acid
CID 71566650
N,N-diethyl-2-[(1S)-1-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxamide
CID 66551255
(2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(1S)-2-methyl-1-[4-(piperidine-1-carbonyl)-1,3-oxazol-2-yl]propyl]hexanamide
CID 66551453
N-[2-(tert-butylamino)-2-oxoethyl]-2-(cyclopropylmethyl)-1,3-oxazole-4-carboxamide
CID 86796544

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-oxa-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-oxa-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid (CID 162662032) is (2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-oxa-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-oxa-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-oxa-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid is CC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCCN)C(=O)O)CCCCNC(=O)c2coc1n2.
What is the InChIKey of (2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-oxa-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid?
The InChIKey is IVSZWCXUYIMPML-YCPHGPKFSA-N. The full InChI is InChI=1S/C21H34N6O6/c1-12(2)16-19-24-15(11-33-19)17(28)23-10-6-4-7-13(18(29)27-16)25-21(32)26-14(20(30)31)8-3-5-9-22/h11-14,16H,3-10,22H2,1-2H3,(H,23,28)(H,27,29)(H,30,31)(H2,25,26,32)/t13-,14+,16+/m1/s1.
What are the key properties of (2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-oxa-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid?
(2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-oxa-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid has a molecular weight of 466.54 g/mol, XLogP of 0.65, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-oxa-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 162662032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).