3-[[(4S,9R,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]propyl N-[6-(carbamoylamino)hexyl]carbamate

C32H56N8O3S — CID 58595859

IUPAC3-[[(4S,9R,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]propyl N-[6-(carbamoylamino)hexyl]carbamate
SMILESNC(=O)NCCCCCCNC(=O)OCCCSc1cc2nc(c1)CN[C@@H]1CCCC[C@@H]1NCCN[C@@H]1CCCC[C@@H]1NC2
InChIInChI=1S/C32H56N8O3S/c33-31(41)36-14-7-1-2-8-15-37-32(42)43-18-9-19-44-26-20-24-22-38-29-12-5-3-10-27(29)34-16-17-35-28-11-4-6-13-30(28)39-23-25(21-26)40-24/h20-21,27-30,34-35,38-39H,1-19,22-23H2,(H,37,42)(H3,33,36,41)/t27-,28+,29+,30-
InChIKeyYRGWVVHDZBFJBB-LPOKLPNDSA-N
MW632.92 g/mol
LogP3.51
Rot. Bonds12

About 3-[[(4S,9R,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]propyl N-[6-(carbamoylamino)hexyl]carbamate

3-[[(4S,9R,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]propyl N-[6-(carbamoylamino)hexyl]carbamate (PubChem CID 58595859) has the molecular formula C32H56N8O3S and a molecular weight of 632.92 g/mol. Its IUPAC name is 3-[[(4S,9R,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]propyl N-[6-(carbamoylamino)hexyl]carbamate.

Molecular Properties

Compound Name3-[[(4S,9R,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]propyl N-[6-(carbamoylamino)hexyl]carbamate
PubChem CID58595859
Molecular FormulaC32H56N8O3S
Molecular Weight632.92 g/mol
Exact Mass632.42
IUPAC Name3-[[(4S,9R,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]propyl N-[6-(carbamoylamino)hexyl]carbamate
SMILESNC(=O)NCCCCCCNC(=O)OCCCSc1cc2nc(c1)CN[C@@H]1CCCC[C@@H]1NCCN[C@@H]1CCCC[C@@H]1NC2
InChIInChI=1S/C32H56N8O3S/c33-31(41)36-14-7-1-2-8-15-37-32(42)43-18-9-19-44-26-20-24-22-38-29-12-5-3-10-27(29)34-16-17-35-28-11-4-6-13-30(28)39-23-25(21-26)40-24/h20-21,27-30,34-35,38-39H,1-19,22-23H2,(H,37,42)(H3,33,36,41)/t27-,28+,29+,30-
InChIKeyYRGWVVHDZBFJBB-LPOKLPNDSA-N
XLogP3.51
TPSA154.46 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.92
LogP ≤ 53.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[(4S,9R,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]propyl N-[6-(carbamoylamino)hexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4S,9R,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]propyl N-[6-(carbamoylamino)hexyl]carbamate?
The IUPAC name of 3-[[(4S,9R,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]propyl N-[6-(carbamoylamino)hexyl]carbamate (CID 58595859) is 3-[[(4S,9R,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]propyl N-[6-(carbamoylamino)hexyl]carbamate.
What is the SMILES notation for 3-[[(4S,9R,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]propyl N-[6-(carbamoylamino)hexyl]carbamate?
The canonical SMILES for 3-[[(4S,9R,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]propyl N-[6-(carbamoylamino)hexyl]carbamate is NC(=O)NCCCCCCNC(=O)OCCCSc1cc2nc(c1)CN[C@@H]1CCCC[C@@H]1NCCN[C@@H]1CCCC[C@@H]1NC2.
What is the InChIKey of 3-[[(4S,9R,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]propyl N-[6-(carbamoylamino)hexyl]carbamate?
The InChIKey is YRGWVVHDZBFJBB-LPOKLPNDSA-N. The full InChI is InChI=1S/C32H56N8O3S/c33-31(41)36-14-7-1-2-8-15-37-32(42)43-18-9-19-44-26-20-24-22-38-29-12-5-3-10-27(29)34-16-17-35-28-11-4-6-13-30(28)39-23-25(21-26)40-24/h20-21,27-30,34-35,38-39H,1-19,22-23H2,(H,37,42)(H3,33,36,41)/t27-,28+,29+,30-.
What are the key properties of 3-[[(4S,9R,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]propyl N-[6-(carbamoylamino)hexyl]carbamate?
3-[[(4S,9R,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]propyl N-[6-(carbamoylamino)hexyl]carbamate has a molecular weight of 632.92 g/mol, XLogP of 3.51, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S,9R,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]propyl N-[6-(carbamoylamino)hexyl]carbamate is sourced from PubChem (CID 58595859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).