amino 4-[3-[1-[4-[[4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoylamino]methyl]-2-nitrophenyl]ethoxycarbonylamino]propylcarbamoyl]-2-hydroxybenzoate

C63H75N8O10+ — CID 140914338

IUPACamino 4-[3-[1-[4-[[4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoylamino]methyl]-2-nitrophenyl]ethoxycarbonylamino]propylcarbamoyl]-2-hydroxybenzoate
SMILESCCN1c2cc3c(cc2C(C)CC1(C)C)C(c1ccccc1C(=O)N(C)CCCC(=O)NCc1ccc(C(C)OC(=O)NCCCNC(=O)c2ccc(C(=O)ON)c(O)c2)c([N+](=O)[O-])c1)=c1cc2c4c(c1C3(C)C)CCC[N+]=4CCC2
InChIInChI=1S/C63H74N8O10/c1-9-70-51-34-50-48(33-47(51)37(2)35-62(70,4)5)55(49-31-40-16-12-28-69-29-13-19-46(57(40)69)56(49)63(50,6)7)43-17-10-11-18-44(43)59(75)68(8)27-14-20-54(73)67-36-39-21-23-42(52(30-39)71(78)79)38(3)80-61(77)66-26-15-25-65-58(74)41-22-24-45(53(72)32-41)60(76)81-64/h10-11,17-18,21-24,30-34,37-38H,9,12-16,19-20,25-29,35-36,64H2,1-8H3,(H3-,65,66,67,72,73,74,76,77)/p+1
InChIKeyBHJDVHVCUVCSLO-UHFFFAOYSA-O
MW1104.34 g/mol
LogP7.49
Rot. Bonds18

About amino 4-[3-[1-[4-[[4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoylamino]methyl]-2-nitrophenyl]ethoxycarbonylamino]propylcarbamoyl]-2-hydroxybenzoate

amino 4-[3-[1-[4-[[4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoylamino]methyl]-2-nitrophenyl]ethoxycarbonylamino]propylcarbamoyl]-2-hydroxybenzoate (PubChem CID 140914338) has the molecular formula C63H75N8O10+ and a molecular weight of 1104.34 g/mol. Its IUPAC name is amino 4-[3-[1-[4-[[4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoylamino]methyl]-2-nitrophenyl]ethoxycarbonylamino]propylcarbamoyl]-2-hydroxybenzoate.

Molecular Properties

Compound Nameamino 4-[3-[1-[4-[[4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoylamino]methyl]-2-nitrophenyl]ethoxycarbonylamino]propylcarbamoyl]-2-hydroxybenzoate
PubChem CID140914338
Molecular FormulaC63H75N8O10+
Molecular Weight1104.34 g/mol
Exact Mass1103.56
IUPAC Nameamino 4-[3-[1-[4-[[4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoylamino]methyl]-2-nitrophenyl]ethoxycarbonylamino]propylcarbamoyl]-2-hydroxybenzoate
SMILESCCN1c2cc3c(cc2C(C)CC1(C)C)C(c1ccccc1C(=O)N(C)CCCC(=O)NCc1ccc(C(C)OC(=O)NCCCNC(=O)c2ccc(C(=O)ON)c(O)c2)c([N+](=O)[O-])c1)=c1cc2c4c(c1C3(C)C)CCC[N+]=4CCC2
InChIInChI=1S/C63H74N8O10/c1-9-70-51-34-50-48(33-47(51)37(2)35-62(70,4)5)55(49-31-40-16-12-28-69-29-13-19-46(57(40)69)56(49)63(50,6)7)43-17-10-11-18-44(43)59(75)68(8)27-14-20-54(73)67-36-39-21-23-42(52(30-39)71(78)79)38(3)80-61(77)66-26-15-25-65-58(74)41-22-24-45(53(72)32-41)60(76)81-64/h10-11,17-18,21-24,30-34,37-38H,9,12-16,19-20,25-29,35-36,64H2,1-8H3,(H3-,65,66,67,72,73,74,76,77)/p+1
InChIKeyBHJDVHVCUVCSLO-UHFFFAOYSA-O
XLogP7.49
TPSA238.78 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.34
LogP ≤ 57.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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

Analyze amino 4-[3-[1-[4-[[4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoylamino]methyl]-2-nitrophenyl]ethoxycarbonylamino]propylcarbamoyl]-2-hydroxybenzoate with MolForge

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Related Compounds

N-[4-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]amino]-4-oxobutyl]-2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide
CID 169195632
5-[[3-[1-[3-[1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
CID 10214143
[4-[(2-aminoethylamino)methyl]phenyl]-phenylmethanone;4-[4-[(4-benzoylphenyl)methylamino]butanoyl]-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;deuterio(fluoro)methane;N-ethyl-N-propan-2-ylpropan-2-amine;methane;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)-4-(2,3,5,6-tetrafluorophenoxy)carbonylbenzoic acid;bis(2,2,2-trifluoroacetic acid)
CID 161002534
4-methyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
CID 8701633
4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-oxa-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate
CID 71721998
[[[(2S,5R)-5-[4-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid
CID 100940178
4-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
CID 46476101
CID 170641197
CID 170641197
N-[2-(dimethylamino)ethyl]-3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]benzamide
CID 119041522
2-ethyl-4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylcarbamoyl]benzoic acid
CID 158424039
4-[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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 71585312
4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 30041128

Frequently Asked Questions

What is the IUPAC name of amino 4-[3-[1-[4-[[4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoylamino]methyl]-2-nitrophenyl]ethoxycarbonylamino]propylcarbamoyl]-2-hydroxybenzoate?
The IUPAC name of amino 4-[3-[1-[4-[[4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoylamino]methyl]-2-nitrophenyl]ethoxycarbonylamino]propylcarbamoyl]-2-hydroxybenzoate (CID 140914338) is amino 4-[3-[1-[4-[[4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoylamino]methyl]-2-nitrophenyl]ethoxycarbonylamino]propylcarbamoyl]-2-hydroxybenzoate.
What is the SMILES notation for amino 4-[3-[1-[4-[[4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoylamino]methyl]-2-nitrophenyl]ethoxycarbonylamino]propylcarbamoyl]-2-hydroxybenzoate?
The canonical SMILES for amino 4-[3-[1-[4-[[4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoylamino]methyl]-2-nitrophenyl]ethoxycarbonylamino]propylcarbamoyl]-2-hydroxybenzoate is CCN1c2cc3c(cc2C(C)CC1(C)C)C(c1ccccc1C(=O)N(C)CCCC(=O)NCc1ccc(C(C)OC(=O)NCCCNC(=O)c2ccc(C(=O)ON)c(O)c2)c([N+](=O)[O-])c1)=c1cc2c4c(c1C3(C)C)CCC[N+]=4CCC2.
What is the InChIKey of amino 4-[3-[1-[4-[[4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoylamino]methyl]-2-nitrophenyl]ethoxycarbonylamino]propylcarbamoyl]-2-hydroxybenzoate?
The InChIKey is BHJDVHVCUVCSLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H74N8O10/c1-9-70-51-34-50-48(33-47(51)37(2)35-62(70,4)5)55(49-31-40-16-12-28-69-29-13-19-46(57(40)69)56(49)63(50,6)7)43-17-10-11-18-44(43)59(75)68(8)27-14-20-54(73)67-36-39-21-23-42(52(30-39)71(78)79)38(3)80-61(77)66-26-15-25-65-58(74)41-22-24-45(53(72)32-41)60(76)81-64/h10-11,17-18,21-24,30-34,37-38H,9,12-16,19-20,25-29,35-36,64H2,1-8H3,(H3-,65,66,67,72,73,74,76,77)/p+1.
What are the key properties of amino 4-[3-[1-[4-[[4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoylamino]methyl]-2-nitrophenyl]ethoxycarbonylamino]propylcarbamoyl]-2-hydroxybenzoate?
amino 4-[3-[1-[4-[[4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoylamino]methyl]-2-nitrophenyl]ethoxycarbonylamino]propylcarbamoyl]-2-hydroxybenzoate has a molecular weight of 1104.34 g/mol, XLogP of 7.49, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-[3-[1-[4-[[4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoylamino]methyl]-2-nitrophenyl]ethoxycarbonylamino]propylcarbamoyl]-2-hydroxybenzoate is sourced from PubChem (CID 140914338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).