4-[[cyclohexylmethyl-[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoyl]amino]carbamoyl]-2-(3-oxa-24-aza-9-azoniaheptacyclo[17.8.1.15,9.02,17.04,15.024,28.013,29]nonacosa-1(28),2(17),4,9(29),13,15,18-heptaen-16-yl)benzoic acid

C57H64N5O7+ — CID 155133376

IUPAC4-[[cyclohexylmethyl-[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoyl]amino]carbamoyl]-2-(3-oxa-24-aza-9-azoniaheptacyclo[17.8.1.15,9.02,17.04,15.024,28.013,29]nonacosa-1(28),2(17),4,9(29),13,15,18-heptaen-16-yl)benzoic acid
SMILESO=C(NN(CC1CCCCC1)C(=O)CCNCC(O)COc1cccc2ccccc12)c1ccc(C(=O)O)c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCCC2)CCC[N+]=5CCC4)c1
InChIInChI=1S/C57H63N5O7/c63-41(35-68-49-21-8-16-37-14-4-5-18-42(37)49)33-58-25-24-50(64)62(34-36-12-2-1-3-13-36)59-56(65)40-22-23-43(57(66)67)46(32-40)51-47-30-38-15-6-7-26-60-28-10-19-44(52(38)60)54(47)69-55-45-20-11-29-61-27-9-17-39(53(45)61)31-48(51)55/h4-5,8,14,16,18,21-23,30-32,36,41,58,63H,1-3,6-7,9-13,15,17,19-20,24-29,33-35H2,(H-,59,65,66,67)/p+1
InChIKeyXYICYQFVLDZTAG-UHFFFAOYSA-O
MW931.17 g/mol
LogP6.84
Rot. Bonds13

About 4-[[cyclohexylmethyl-[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoyl]amino]carbamoyl]-2-(3-oxa-24-aza-9-azoniaheptacyclo[17.8.1.15,9.02,17.04,15.024,28.013,29]nonacosa-1(28),2(17),4,9(29),13,15,18-heptaen-16-yl)benzoic acid

4-[[cyclohexylmethyl-[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoyl]amino]carbamoyl]-2-(3-oxa-24-aza-9-azoniaheptacyclo[17.8.1.15,9.02,17.04,15.024,28.013,29]nonacosa-1(28),2(17),4,9(29),13,15,18-heptaen-16-yl)benzoic acid (PubChem CID 155133376) has the molecular formula C57H64N5O7+ and a molecular weight of 931.17 g/mol. Its IUPAC name is 4-[[cyclohexylmethyl-[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoyl]amino]carbamoyl]-2-(3-oxa-24-aza-9-azoniaheptacyclo[17.8.1.15,9.02,17.04,15.024,28.013,29]nonacosa-1(28),2(17),4,9(29),13,15,18-heptaen-16-yl)benzoic acid.

Molecular Properties

Compound Name4-[[cyclohexylmethyl-[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoyl]amino]carbamoyl]-2-(3-oxa-24-aza-9-azoniaheptacyclo[17.8.1.15,9.02,17.04,15.024,28.013,29]nonacosa-1(28),2(17),4,9(29),13,15,18-heptaen-16-yl)benzoic acid
PubChem CID155133376
Molecular FormulaC57H64N5O7+
Molecular Weight931.17 g/mol
Exact Mass930.48
IUPAC Name4-[[cyclohexylmethyl-[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoyl]amino]carbamoyl]-2-(3-oxa-24-aza-9-azoniaheptacyclo[17.8.1.15,9.02,17.04,15.024,28.013,29]nonacosa-1(28),2(17),4,9(29),13,15,18-heptaen-16-yl)benzoic acid
SMILESO=C(NN(CC1CCCCC1)C(=O)CCNCC(O)COc1cccc2ccccc12)c1ccc(C(=O)O)c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCCC2)CCC[N+]=5CCC4)c1
InChIInChI=1S/C57H63N5O7/c63-41(35-68-49-21-8-16-37-14-4-5-18-42(37)49)33-58-25-24-50(64)62(34-36-12-2-1-3-13-36)59-56(65)40-22-23-43(57(66)67)46(32-40)51-47-30-38-15-6-7-26-60-28-10-19-44(52(38)60)54(47)69-55-45-20-11-29-61-27-9-17-39(53(45)61)31-48(51)55/h4-5,8,14,16,18,21-23,30-32,36,41,58,63H,1-3,6-7,9-13,15,17,19-20,24-29,33-35H2,(H-,59,65,66,67)/p+1
InChIKeyXYICYQFVLDZTAG-UHFFFAOYSA-O
XLogP6.84
TPSA143.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.17
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclohexylmethyl-[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoyl]amino]carbamoyl]-2-(3-oxa-24-aza-9-azoniaheptacyclo[17.8.1.15,9.02,17.04,15.024,28.013,29]nonacosa-1(28),2(17),4,9(29),13,15,18-heptaen-16-yl)benzoic acid?
The IUPAC name of 4-[[cyclohexylmethyl-[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoyl]amino]carbamoyl]-2-(3-oxa-24-aza-9-azoniaheptacyclo[17.8.1.15,9.02,17.04,15.024,28.013,29]nonacosa-1(28),2(17),4,9(29),13,15,18-heptaen-16-yl)benzoic acid (CID 155133376) is 4-[[cyclohexylmethyl-[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoyl]amino]carbamoyl]-2-(3-oxa-24-aza-9-azoniaheptacyclo[17.8.1.15,9.02,17.04,15.024,28.013,29]nonacosa-1(28),2(17),4,9(29),13,15,18-heptaen-16-yl)benzoic acid.
What is the SMILES notation for 4-[[cyclohexylmethyl-[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoyl]amino]carbamoyl]-2-(3-oxa-24-aza-9-azoniaheptacyclo[17.8.1.15,9.02,17.04,15.024,28.013,29]nonacosa-1(28),2(17),4,9(29),13,15,18-heptaen-16-yl)benzoic acid?
The canonical SMILES for 4-[[cyclohexylmethyl-[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoyl]amino]carbamoyl]-2-(3-oxa-24-aza-9-azoniaheptacyclo[17.8.1.15,9.02,17.04,15.024,28.013,29]nonacosa-1(28),2(17),4,9(29),13,15,18-heptaen-16-yl)benzoic acid is O=C(NN(CC1CCCCC1)C(=O)CCNCC(O)COc1cccc2ccccc12)c1ccc(C(=O)O)c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCCC2)CCC[N+]=5CCC4)c1.
What is the InChIKey of 4-[[cyclohexylmethyl-[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoyl]amino]carbamoyl]-2-(3-oxa-24-aza-9-azoniaheptacyclo[17.8.1.15,9.02,17.04,15.024,28.013,29]nonacosa-1(28),2(17),4,9(29),13,15,18-heptaen-16-yl)benzoic acid?
The InChIKey is XYICYQFVLDZTAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H63N5O7/c63-41(35-68-49-21-8-16-37-14-4-5-18-42(37)49)33-58-25-24-50(64)62(34-36-12-2-1-3-13-36)59-56(65)40-22-23-43(57(66)67)46(32-40)51-47-30-38-15-6-7-26-60-28-10-19-44(52(38)60)54(47)69-55-45-20-11-29-61-27-9-17-39(53(45)61)31-48(51)55/h4-5,8,14,16,18,21-23,30-32,36,41,58,63H,1-3,6-7,9-13,15,17,19-20,24-29,33-35H2,(H-,59,65,66,67)/p+1.
What are the key properties of 4-[[cyclohexylmethyl-[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoyl]amino]carbamoyl]-2-(3-oxa-24-aza-9-azoniaheptacyclo[17.8.1.15,9.02,17.04,15.024,28.013,29]nonacosa-1(28),2(17),4,9(29),13,15,18-heptaen-16-yl)benzoic acid?
4-[[cyclohexylmethyl-[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoyl]amino]carbamoyl]-2-(3-oxa-24-aza-9-azoniaheptacyclo[17.8.1.15,9.02,17.04,15.024,28.013,29]nonacosa-1(28),2(17),4,9(29),13,15,18-heptaen-16-yl)benzoic acid has a molecular weight of 931.17 g/mol, XLogP of 6.84, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclohexylmethyl-[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoyl]amino]carbamoyl]-2-(3-oxa-24-aza-9-azoniaheptacyclo[17.8.1.15,9.02,17.04,15.024,28.013,29]nonacosa-1(28),2(17),4,9(29),13,15,18-heptaen-16-yl)benzoic acid is sourced from PubChem (CID 155133376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).