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

C21H34N6O5S — CID 162664056

IUPAC(2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-thia-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)c2csc1n2
InChIInChI=1S/C21H34N6O5S/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
InChIKeyZCHNTIJYUMFUTH-YCPHGPKFSA-N
MW482.61 g/mol
LogP1.12
Rot. Bonds8

About (2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-thia-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-thia-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid (PubChem CID 162664056) has the molecular formula C21H34N6O5S and a molecular weight of 482.61 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-thia-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-thia-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid
PubChem CID162664056
Molecular FormulaC21H34N6O5S
Molecular Weight482.61 g/mol
Exact Mass482.23
IUPAC Name(2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-thia-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)c2csc1n2
InChIInChI=1S/C21H34N6O5S/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
InChIKeyZCHNTIJYUMFUTH-YCPHGPKFSA-N
XLogP1.12
TPSA175.54 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 51.12
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-thia-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-thia-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-thia-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid (CID 162664056) is (2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-thia-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-thia-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-thia-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)c2csc1n2.
What is the InChIKey of (2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-thia-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid?
The InChIKey is ZCHNTIJYUMFUTH-YCPHGPKFSA-N. The full InChI is InChI=1S/C21H34N6O5S/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-thia-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-thia-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid has a molecular weight of 482.61 g/mol, XLogP of 1.12, 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-thia-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 162664056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).