N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide

C30H49N11O6 — CID 123373876

IUPACN-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide
SMILESNC(=O)C(CCCN=C(N)N)NC(=O)C1COCc2cn(nn2)CCCCC(=O)N2CCCC2C(=O)NC(C2CCCCC2)C(=O)N1
InChIInChI=1S/C30H49N11O6/c31-26(43)21(10-6-13-34-30(32)33)35-27(44)22-18-47-17-20-16-40(39-38-20)14-5-4-12-24(42)41-15-7-11-23(41)28(45)37-25(29(46)36-22)19-8-2-1-3-9-19/h16,19,21-23,25H,1-15,17-18H2,(H2,31,43)(H,35,44)(H,36,46)(H,37,45)(H4,32,33,34)
InChIKeyGFMMMVDLPYEVGI-UHFFFAOYSA-N
MW659.79 g/mol
LogP-1.46
Rot. Bonds8

About N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide

N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide (PubChem CID 123373876) has the molecular formula C30H49N11O6 and a molecular weight of 659.79 g/mol. Its IUPAC name is N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide.

Molecular Properties

Compound NameN-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide
PubChem CID123373876
Molecular FormulaC30H49N11O6
Molecular Weight659.79 g/mol
Exact Mass659.39
IUPAC NameN-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide
SMILESNC(=O)C(CCCN=C(N)N)NC(=O)C1COCc2cn(nn2)CCCCC(=O)N2CCCC2C(=O)NC(C2CCCCC2)C(=O)N1
InChIInChI=1S/C30H49N11O6/c31-26(43)21(10-6-13-34-30(32)33)35-27(44)22-18-47-17-20-16-40(39-38-20)14-5-4-12-24(42)41-15-7-11-23(41)28(45)37-25(29(46)36-22)19-8-2-1-3-9-19/h16,19,21-23,25H,1-15,17-18H2,(H2,31,43)(H,35,44)(H,36,46)(H,37,45)(H4,32,33,34)
InChIKeyGFMMMVDLPYEVGI-UHFFFAOYSA-N
XLogP-1.46
TPSA255.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.79
LogP ≤ 5-1.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-methyl-2-[2-[(18S,21R,24S)-21-methyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12-pentazatricyclo[22.3.0.010,14]heptacosa-11,13-dien-18-yl]-2-oxoethyl]pentanamide
CID 166627328
(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-butyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
CID 166627983
(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(cyclohexylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
CID 166630044
(3S,18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-[(2S)-butan-2-yl]-3-methyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
CID 166630252
(17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-[(2S)-butan-2-yl]-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide
CID 166631185
(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(cyclopropylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
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(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(2-methylpropyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
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(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-[(2S)-butan-2-yl]-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide?
The IUPAC name of N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide (CID 123373876) is N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide.
What is the SMILES notation for N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide?
The canonical SMILES for N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide is NC(=O)C(CCCN=C(N)N)NC(=O)C1COCc2cn(nn2)CCCCC(=O)N2CCCC2C(=O)NC(C2CCCCC2)C(=O)N1.
What is the InChIKey of N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide?
The InChIKey is GFMMMVDLPYEVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N11O6/c31-26(43)21(10-6-13-34-30(32)33)35-27(44)22-18-47-17-20-16-40(39-38-20)14-5-4-12-24(42)41-15-7-11-23(41)28(45)37-25(29(46)36-22)19-8-2-1-3-9-19/h16,19,21-23,25H,1-15,17-18H2,(H2,31,43)(H,35,44)(H,36,46)(H,37,45)(H4,32,33,34).
What are the key properties of N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide?
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide has a molecular weight of 659.79 g/mol, XLogP of -1.46, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide is sourced from PubChem (CID 123373876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).