N-octyl-3-[19-[3-(octylamino)-3-oxopropyl]-10,15-dioxo-5,20-dithia-9,16-diazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaen-6-yl]propanamide

C46H52N4O4S2 — CID 158383159

IUPACN-octyl-3-[19-[3-(octylamino)-3-oxopropyl]-10,15-dioxo-5,20-dithia-9,16-diazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaen-6-yl]propanamide
SMILESCCCCCCCCNC(=O)CCc1cc2c(cc3c4ccc5c6c(ccc(c(=O)n23)c46)c(=O)n2c3cc(CCC(=O)NCCCCCCCC)sc3cc52)s1
InChIInChI=1S/C46H52N4O4S2/c1-3-5-7-9-11-13-23-47-41(51)21-15-29-25-37-39(55-29)27-35-31-17-18-32-36-28-40-38(26-30(56-40)16-22-42(52)48-24-14-12-10-8-6-4-2)50(36)46(54)34-20-19-33(43(31)44(32)34)45(53)49(35)37/h17-20,25-28H,3-16,21-24H2,1-2H3,(H,47,51)(H,48,52)
InChIKeySQOAVMMIQJOXBT-UHFFFAOYSA-N
MW789.08 g/mol
LogP10.50
Rot. Bonds20

About N-octyl-3-[19-[3-(octylamino)-3-oxopropyl]-10,15-dioxo-5,20-dithia-9,16-diazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaen-6-yl]propanamide

N-octyl-3-[19-[3-(octylamino)-3-oxopropyl]-10,15-dioxo-5,20-dithia-9,16-diazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaen-6-yl]propanamide (PubChem CID 158383159) has the molecular formula C46H52N4O4S2 and a molecular weight of 789.08 g/mol. Its IUPAC name is N-octyl-3-[19-[3-(octylamino)-3-oxopropyl]-10,15-dioxo-5,20-dithia-9,16-diazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaen-6-yl]propanamide.

Molecular Properties

Compound NameN-octyl-3-[19-[3-(octylamino)-3-oxopropyl]-10,15-dioxo-5,20-dithia-9,16-diazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaen-6-yl]propanamide
PubChem CID158383159
Molecular FormulaC46H52N4O4S2
Molecular Weight789.08 g/mol
Exact Mass788.34
IUPAC NameN-octyl-3-[19-[3-(octylamino)-3-oxopropyl]-10,15-dioxo-5,20-dithia-9,16-diazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaen-6-yl]propanamide
SMILESCCCCCCCCNC(=O)CCc1cc2c(cc3c4ccc5c6c(ccc(c(=O)n23)c46)c(=O)n2c3cc(CCC(=O)NCCCCCCCC)sc3cc52)s1
InChIInChI=1S/C46H52N4O4S2/c1-3-5-7-9-11-13-23-47-41(51)21-15-29-25-37-39(55-29)27-35-31-17-18-32-36-28-40-38(26-30(56-40)16-22-42(52)48-24-14-12-10-8-6-4-2)50(36)46(54)34-20-19-33(43(31)44(32)34)45(53)49(35)37/h17-20,25-28H,3-16,21-24H2,1-2H3,(H,47,51)(H,48,52)
InChIKeySQOAVMMIQJOXBT-UHFFFAOYSA-N
XLogP10.50
TPSA101.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.08
LogP ≤ 510.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-octyl-3-[19-[3-(octylamino)-3-oxopropyl]-10,15-dioxo-5,20-dithia-9,16-diazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaen-6-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-octyl-3-[19-[3-(octylamino)-3-oxopropyl]-10,15-dioxo-5,20-dithia-9,16-diazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaen-6-yl]propanamide?
The IUPAC name of N-octyl-3-[19-[3-(octylamino)-3-oxopropyl]-10,15-dioxo-5,20-dithia-9,16-diazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaen-6-yl]propanamide (CID 158383159) is N-octyl-3-[19-[3-(octylamino)-3-oxopropyl]-10,15-dioxo-5,20-dithia-9,16-diazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaen-6-yl]propanamide.
What is the SMILES notation for N-octyl-3-[19-[3-(octylamino)-3-oxopropyl]-10,15-dioxo-5,20-dithia-9,16-diazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaen-6-yl]propanamide?
The canonical SMILES for N-octyl-3-[19-[3-(octylamino)-3-oxopropyl]-10,15-dioxo-5,20-dithia-9,16-diazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaen-6-yl]propanamide is CCCCCCCCNC(=O)CCc1cc2c(cc3c4ccc5c6c(ccc(c(=O)n23)c46)c(=O)n2c3cc(CCC(=O)NCCCCCCCC)sc3cc52)s1.
What is the InChIKey of N-octyl-3-[19-[3-(octylamino)-3-oxopropyl]-10,15-dioxo-5,20-dithia-9,16-diazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaen-6-yl]propanamide?
The InChIKey is SQOAVMMIQJOXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N4O4S2/c1-3-5-7-9-11-13-23-47-41(51)21-15-29-25-37-39(55-29)27-35-31-17-18-32-36-28-40-38(26-30(56-40)16-22-42(52)48-24-14-12-10-8-6-4-2)50(36)46(54)34-20-19-33(43(31)44(32)34)45(53)49(35)37/h17-20,25-28H,3-16,21-24H2,1-2H3,(H,47,51)(H,48,52).
What are the key properties of N-octyl-3-[19-[3-(octylamino)-3-oxopropyl]-10,15-dioxo-5,20-dithia-9,16-diazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaen-6-yl]propanamide?
N-octyl-3-[19-[3-(octylamino)-3-oxopropyl]-10,15-dioxo-5,20-dithia-9,16-diazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaen-6-yl]propanamide has a molecular weight of 789.08 g/mol, XLogP of 10.50, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-3-[19-[3-(octylamino)-3-oxopropyl]-10,15-dioxo-5,20-dithia-9,16-diazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaen-6-yl]propanamide is sourced from PubChem (CID 158383159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).