4-[2-[(4-azido-3-methylphenyl)methyl-[3-[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]propanoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid

C61H65N8O7+ — CID 155631968

IUPAC4-[2-[(4-azido-3-methylphenyl)methyl-[3-[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]propanoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
SMILESCc1cc(CN(CCNC(=O)c2ccc(C(=O)O)c(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCCC3)CCC[N+]=6CCCC5)c2)C(=O)CCNC[C@H](O)COc2cccc3ccccc23)ccc1N=[N+]=[N-]
InChIInChI=1S/C61H64N8O7/c1-38-31-39(19-22-52(38)65-66-62)36-69(54(71)23-24-63-35-44(70)37-75-53-18-8-14-40-11-2-3-15-45(40)53)30-25-64-60(72)43-20-21-46(61(73)74)49(34-43)55-50-32-41-12-4-6-26-67-28-9-16-47(56(41)67)58(50)76-59-48-17-10-29-68-27-7-5-13-42(57(48)68)33-51(55)59/h2-3,8,11,14-15,18-22,31-34,44,63,70H,4-7,9-10,12-13,16-17,23-30,35-37H2,1H3,(H-,64,72,73,74)/p+1/t44-/m0/s1
InChIKeyFJMYFEWQDWVXRP-SJARJILFSA-O
MW1022.24 g/mol
LogP8.18
Rot. Bonds17

About 4-[2-[(4-azido-3-methylphenyl)methyl-[3-[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]propanoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid

4-[2-[(4-azido-3-methylphenyl)methyl-[3-[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]propanoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid (PubChem CID 155631968) has the molecular formula C61H65N8O7+ and a molecular weight of 1022.24 g/mol. Its IUPAC name is 4-[2-[(4-azido-3-methylphenyl)methyl-[3-[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]propanoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid.

Molecular Properties

Compound Name4-[2-[(4-azido-3-methylphenyl)methyl-[3-[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]propanoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
PubChem CID155631968
Molecular FormulaC61H65N8O7+
Molecular Weight1022.24 g/mol
Exact Mass1021.50
IUPAC Name4-[2-[(4-azido-3-methylphenyl)methyl-[3-[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]propanoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
SMILESCc1cc(CN(CCNC(=O)c2ccc(C(=O)O)c(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCCC3)CCC[N+]=6CCCC5)c2)C(=O)CCNC[C@H](O)COc2cccc3ccccc23)ccc1N=[N+]=[N-]
InChIInChI=1S/C61H64N8O7/c1-38-31-39(19-22-52(38)65-66-62)36-69(54(71)23-24-63-35-44(70)37-75-53-18-8-14-40-11-2-3-15-45(40)53)30-25-64-60(72)43-20-21-46(61(73)74)49(34-43)55-50-32-41-12-4-6-26-67-28-9-16-47(56(41)67)58(50)76-59-48-17-10-29-68-27-7-5-13-42(57(48)68)33-51(55)59/h2-3,8,11,14-15,18-22,31-34,44,63,70H,4-7,9-10,12-13,16-17,23-30,35-37H2,1H3,(H-,64,72,73,74)/p+1/t44-/m0/s1
InChIKeyFJMYFEWQDWVXRP-SJARJILFSA-O
XLogP8.18
TPSA192.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.24
LogP ≤ 58.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 4-[2-[(4-azido-3-methylphenyl)methyl-[3-[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]propanoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-azido-3-methylphenyl)methyl-[3-[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]propanoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid?
The IUPAC name of 4-[2-[(4-azido-3-methylphenyl)methyl-[3-[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]propanoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid (CID 155631968) is 4-[2-[(4-azido-3-methylphenyl)methyl-[3-[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]propanoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid.
What is the SMILES notation for 4-[2-[(4-azido-3-methylphenyl)methyl-[3-[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]propanoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid?
The canonical SMILES for 4-[2-[(4-azido-3-methylphenyl)methyl-[3-[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]propanoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid is Cc1cc(CN(CCNC(=O)c2ccc(C(=O)O)c(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCCC3)CCC[N+]=6CCCC5)c2)C(=O)CCNC[C@H](O)COc2cccc3ccccc23)ccc1N=[N+]=[N-].
What is the InChIKey of 4-[2-[(4-azido-3-methylphenyl)methyl-[3-[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]propanoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid?
The InChIKey is FJMYFEWQDWVXRP-SJARJILFSA-O. The full InChI is InChI=1S/C61H64N8O7/c1-38-31-39(19-22-52(38)65-66-62)36-69(54(71)23-24-63-35-44(70)37-75-53-18-8-14-40-11-2-3-15-45(40)53)30-25-64-60(72)43-20-21-46(61(73)74)49(34-43)55-50-32-41-12-4-6-26-67-28-9-16-47(56(41)67)58(50)76-59-48-17-10-29-68-27-7-5-13-42(57(48)68)33-51(55)59/h2-3,8,11,14-15,18-22,31-34,44,63,70H,4-7,9-10,12-13,16-17,23-30,35-37H2,1H3,(H-,64,72,73,74)/p+1/t44-/m0/s1.
What are the key properties of 4-[2-[(4-azido-3-methylphenyl)methyl-[3-[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]propanoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid?
4-[2-[(4-azido-3-methylphenyl)methyl-[3-[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]propanoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid has a molecular weight of 1022.24 g/mol, XLogP of 8.18, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-azido-3-methylphenyl)methyl-[3-[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]propanoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid is sourced from PubChem (CID 155631968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).