N-[(11S,14R)-11-(4-aminobutyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide;carbon dioxide;hydrochloride

C30H38ClN5O5 — CID 162004103

IUPACN-[(11S,14R)-11-(4-aminobutyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide;carbon dioxide;hydrochloride
SMILESCC(=O)NC1Cc2ccc3[nH]c4ccc(cc4c3c2)CC=CC[C@@H](C)NC(=O)[C@H](CCCCN)NC1=O.Cl.O=C=O
InChIInChI=1S/C29H37N5O3.CO2.ClH/c1-18-7-3-4-8-20-10-12-24-22(15-20)23-16-21(11-13-25(23)33-24)17-27(32-19(2)35)29(37)34-26(28(36)31-18)9-5-6-14-30;2-1-3;/h3-4,10-13,15-16,18,26-27,33H,5-9,14,17,30H2,1-2H3,(H,31,36)(H,32,35)(H,34,37);;1H/t18-,26+,27?;;/m1../s1
InChIKeyXNIHPQYODWOHGU-KGOFBXQISA-N
MW584.12 g/mol
LogP2.83
Rot. Bonds5

About N-[(11S,14R)-11-(4-aminobutyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide;carbon dioxide;hydrochloride

N-[(11S,14R)-11-(4-aminobutyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide;carbon dioxide;hydrochloride (PubChem CID 162004103) has the molecular formula C30H38ClN5O5 and a molecular weight of 584.12 g/mol. Its IUPAC name is N-[(11S,14R)-11-(4-aminobutyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide;carbon dioxide;hydrochloride.

Molecular Properties

Compound NameN-[(11S,14R)-11-(4-aminobutyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide;carbon dioxide;hydrochloride
PubChem CID162004103
Molecular FormulaC30H38ClN5O5
Molecular Weight584.12 g/mol
Exact Mass583.26
IUPAC NameN-[(11S,14R)-11-(4-aminobutyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide;carbon dioxide;hydrochloride
SMILESCC(=O)NC1Cc2ccc3[nH]c4ccc(cc4c3c2)CC=CC[C@@H](C)NC(=O)[C@H](CCCCN)NC1=O.Cl.O=C=O
InChIInChI=1S/C29H37N5O3.CO2.ClH/c1-18-7-3-4-8-20-10-12-24-22(15-20)23-16-21(11-13-25(23)33-24)17-27(32-19(2)35)29(37)34-26(28(36)31-18)9-5-6-14-30;2-1-3;/h3-4,10-13,15-16,18,26-27,33H,5-9,14,17,30H2,1-2H3,(H,31,36)(H,32,35)(H,34,37);;1H/t18-,26+,27?;;/m1../s1
InChIKeyXNIHPQYODWOHGU-KGOFBXQISA-N
XLogP2.83
TPSA163.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.12
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(11S,14R)-11-(4-aminobutyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide;carbon dioxide;hydrochloride with MolForge

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Related Compounds

carbon dioxide;N-[(11S,14R)-11-(5-iminohexyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide
CID 160996172
N-[(11R,14R,16E)-11-[3-(1-aminoethylideneamino)propyl]-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide
CID 59989365
methyl (11R,14S)-8-acetamido-11-[3-(1-aminoethylideneamino)propyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate
CID 159056611
methyl (11R)-8-acetamido-11-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate
CID 173484622
methyl (11S,14S,16E)-8-acetamido-11-(4-aminobutyl)-24-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate
CID 58780223
methyl (11R,14S)-8-acetamido-11-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),19(23),20-hexaene-14-carboxylate;hydrochloride
CID 159961225
methyl (11R,14S)-8-acetamido-11-[4-(chloroamino)butyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),19(23),20-hexaene-14-carboxylate
CID 89386352
3-[(4Z,7S,10R,13S)-13-acetamido-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]propyl-(diaminomethylidene)azanium
CID 135985680
(3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride
CID 175673132
methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 58780168
methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 58780194
methane;methyl (7S,10S,13S)-13-acetamido-10-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 159480080

Frequently Asked Questions

What is the IUPAC name of N-[(11S,14R)-11-(4-aminobutyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide;carbon dioxide;hydrochloride?
The IUPAC name of N-[(11S,14R)-11-(4-aminobutyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide;carbon dioxide;hydrochloride (CID 162004103) is N-[(11S,14R)-11-(4-aminobutyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide;carbon dioxide;hydrochloride.
What is the SMILES notation for N-[(11S,14R)-11-(4-aminobutyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide;carbon dioxide;hydrochloride?
The canonical SMILES for N-[(11S,14R)-11-(4-aminobutyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide;carbon dioxide;hydrochloride is CC(=O)NC1Cc2ccc3[nH]c4ccc(cc4c3c2)CC=CC[C@@H](C)NC(=O)[C@H](CCCCN)NC1=O.Cl.O=C=O.
What is the InChIKey of N-[(11S,14R)-11-(4-aminobutyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide;carbon dioxide;hydrochloride?
The InChIKey is XNIHPQYODWOHGU-KGOFBXQISA-N. The full InChI is InChI=1S/C29H37N5O3.CO2.ClH/c1-18-7-3-4-8-20-10-12-24-22(15-20)23-16-21(11-13-25(23)33-24)17-27(32-19(2)35)29(37)34-26(28(36)31-18)9-5-6-14-30;2-1-3;/h3-4,10-13,15-16,18,26-27,33H,5-9,14,17,30H2,1-2H3,(H,31,36)(H,32,35)(H,34,37);;1H/t18-,26+,27?;;/m1../s1.
What are the key properties of N-[(11S,14R)-11-(4-aminobutyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide;carbon dioxide;hydrochloride?
N-[(11S,14R)-11-(4-aminobutyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide;carbon dioxide;hydrochloride has a molecular weight of 584.12 g/mol, XLogP of 2.83, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(11S,14R)-11-(4-aminobutyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide;carbon dioxide;hydrochloride is sourced from PubChem (CID 162004103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).