(2S)-6-amino-2-[[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9,18-triazatricyclo[11.2.2.14,7]octadeca-1(16),4,7(18),13(17),14-pentaen-11-yl]carbamoylamino]hexanoic acid

C24H32N6O6 — CID 162646605

IUPAC(2S)-6-amino-2-[[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9,18-triazatricyclo[11.2.2.14,7]octadeca-1(16),4,7(18),13(17),14-pentaen-11-yl]carbamoylamino]hexanoic acid
SMILESCC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCCN)C(=O)O)Cc2ccc(cc2)NC(=O)c2coc1n2
InChIInChI=1S/C24H32N6O6/c1-13(2)19-22-27-18(12-36-22)21(32)26-15-8-6-14(7-9-15)11-17(20(31)30-19)29-24(35)28-16(23(33)34)5-3-4-10-25/h6-9,12-13,16-17,19H,3-5,10-11,25H2,1-2H3,(H,26,32)(H,30,31)(H,33,34)(H2,28,29,35)/t16-,17+,19-/m0/s1
InChIKeyYGCAFIQDVRSRNM-SCTDSRPQSA-N
MW500.56 g/mol
LogP1.55
Rot. Bonds8

About (2S)-6-amino-2-[[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9,18-triazatricyclo[11.2.2.14,7]octadeca-1(16),4,7(18),13(17),14-pentaen-11-yl]carbamoylamino]hexanoic acid

(2S)-6-amino-2-[[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9,18-triazatricyclo[11.2.2.14,7]octadeca-1(16),4,7(18),13(17),14-pentaen-11-yl]carbamoylamino]hexanoic acid (PubChem CID 162646605) has the molecular formula C24H32N6O6 and a molecular weight of 500.56 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9,18-triazatricyclo[11.2.2.14,7]octadeca-1(16),4,7(18),13(17),14-pentaen-11-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9,18-triazatricyclo[11.2.2.14,7]octadeca-1(16),4,7(18),13(17),14-pentaen-11-yl]carbamoylamino]hexanoic acid
PubChem CID162646605
Molecular FormulaC24H32N6O6
Molecular Weight500.56 g/mol
Exact Mass500.24
IUPAC Name(2S)-6-amino-2-[[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9,18-triazatricyclo[11.2.2.14,7]octadeca-1(16),4,7(18),13(17),14-pentaen-11-yl]carbamoylamino]hexanoic acid
SMILESCC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCCN)C(=O)O)Cc2ccc(cc2)NC(=O)c2coc1n2
InChIInChI=1S/C24H32N6O6/c1-13(2)19-22-27-18(12-36-22)21(32)26-15-8-6-14(7-9-15)11-17(20(31)30-19)29-24(35)28-16(23(33)34)5-3-4-10-25/h6-9,12-13,16-17,19H,3-5,10-11,25H2,1-2H3,(H,26,32)(H,30,31)(H,33,34)(H2,28,29,35)/t16-,17+,19-/m0/s1
InChIKeyYGCAFIQDVRSRNM-SCTDSRPQSA-N
XLogP1.55
TPSA188.68 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 51.55
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-[[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9,18-triazatricyclo[11.2.2.14,7]octadeca-1(16),4,7(18),13(17),14-pentaen-11-yl]carbamoylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9,18-triazatricyclo[11.2.2.14,7]octadeca-1(16),4,7(18),13(17),14-pentaen-11-yl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9,18-triazatricyclo[11.2.2.14,7]octadeca-1(16),4,7(18),13(17),14-pentaen-11-yl]carbamoylamino]hexanoic acid (CID 162646605) is (2S)-6-amino-2-[[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9,18-triazatricyclo[11.2.2.14,7]octadeca-1(16),4,7(18),13(17),14-pentaen-11-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9,18-triazatricyclo[11.2.2.14,7]octadeca-1(16),4,7(18),13(17),14-pentaen-11-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9,18-triazatricyclo[11.2.2.14,7]octadeca-1(16),4,7(18),13(17),14-pentaen-11-yl]carbamoylamino]hexanoic acid is CC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCCN)C(=O)O)Cc2ccc(cc2)NC(=O)c2coc1n2.
What is the InChIKey of (2S)-6-amino-2-[[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9,18-triazatricyclo[11.2.2.14,7]octadeca-1(16),4,7(18),13(17),14-pentaen-11-yl]carbamoylamino]hexanoic acid?
The InChIKey is YGCAFIQDVRSRNM-SCTDSRPQSA-N. The full InChI is InChI=1S/C24H32N6O6/c1-13(2)19-22-27-18(12-36-22)21(32)26-15-8-6-14(7-9-15)11-17(20(31)30-19)29-24(35)28-16(23(33)34)5-3-4-10-25/h6-9,12-13,16-17,19H,3-5,10-11,25H2,1-2H3,(H,26,32)(H,30,31)(H,33,34)(H2,28,29,35)/t16-,17+,19-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9,18-triazatricyclo[11.2.2.14,7]octadeca-1(16),4,7(18),13(17),14-pentaen-11-yl]carbamoylamino]hexanoic acid?
(2S)-6-amino-2-[[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9,18-triazatricyclo[11.2.2.14,7]octadeca-1(16),4,7(18),13(17),14-pentaen-11-yl]carbamoylamino]hexanoic acid has a molecular weight of 500.56 g/mol, XLogP of 1.55, 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-[[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9,18-triazatricyclo[11.2.2.14,7]octadeca-1(16),4,7(18),13(17),14-pentaen-11-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 162646605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).