5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoic acid

C42H49N4O4+ — CID 58173204

IUPAC5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoic acid
SMILESCC(C)(C)NCCCCCNC(=O)c1ccc(C2=c3cc4[n+]5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCCC=5C=CC4)c(C(=O)O)c1
InChIInChI=1S/C42H48N4O4/c1-42(2,3)44-20-6-4-5-19-43-40(47)27-17-18-30(32(24-27)41(48)49)36-33-23-26-11-9-21-45-22-10-15-31(37(26)45)38(33)50-39-34(36)25-29-14-7-12-28-13-8-16-35(39)46(28)29/h7,12,17-18,23-25,44H,4-6,8-11,13-16,19-22H2,1-3H3,(H-,43,47,48,49)/p+1
InChIKeyDPGFOHNATHFARE-UHFFFAOYSA-O
MW673.88 g/mol
LogP5.84
Rot. Bonds9

About 5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoic acid

5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoic acid (PubChem CID 58173204) has the molecular formula C42H49N4O4+ and a molecular weight of 673.88 g/mol. Its IUPAC name is 5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoic acid.

Molecular Properties

Compound Name5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoic acid
PubChem CID58173204
Molecular FormulaC42H49N4O4+
Molecular Weight673.88 g/mol
Exact Mass673.37
IUPAC Name5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoic acid
SMILESCC(C)(C)NCCCCCNC(=O)c1ccc(C2=c3cc4[n+]5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCCC=5C=CC4)c(C(=O)O)c1
InChIInChI=1S/C42H48N4O4/c1-42(2,3)44-20-6-4-5-19-43-40(47)27-17-18-30(32(24-27)41(48)49)36-33-23-26-11-9-21-45-22-10-15-31(37(26)45)38(33)50-39-34(36)25-29-14-7-12-28-13-8-16-35(39)46(28)29/h7,12,17-18,23-25,44H,4-6,8-11,13-16,19-22H2,1-3H3,(H-,43,47,48,49)/p+1
InChIKeyDPGFOHNATHFARE-UHFFFAOYSA-O
XLogP5.84
TPSA96.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.88
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoic acid?
The IUPAC name of 5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoic acid (CID 58173204) is 5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoic acid.
What is the SMILES notation for 5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoic acid?
The canonical SMILES for 5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoic acid is CC(C)(C)NCCCCCNC(=O)c1ccc(C2=c3cc4[n+]5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCCC=5C=CC4)c(C(=O)O)c1.
What is the InChIKey of 5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoic acid?
The InChIKey is DPGFOHNATHFARE-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H48N4O4/c1-42(2,3)44-20-6-4-5-19-43-40(47)27-17-18-30(32(24-27)41(48)49)36-33-23-26-11-9-21-45-22-10-15-31(37(26)45)38(33)50-39-34(36)25-29-14-7-12-28-13-8-16-35(39)46(28)29/h7,12,17-18,23-25,44H,4-6,8-11,13-16,19-22H2,1-3H3,(H-,43,47,48,49)/p+1.
What are the key properties of 5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoic acid?
5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoic acid has a molecular weight of 673.88 g/mol, XLogP of 5.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(tert-butylamino)pentylcarbamoyl]-2-(3-oxa-9-aza-27-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),13,16,18,21,23(27)-octaen-16-yl)benzoic acid is sourced from PubChem (CID 58173204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).