tert-butyl N-butylcarbamate;methyl (8S)-3,18-dihydroxy-14-[methyl-[N-methyl-C-[[3-(octanoylamino)propanoylamino]methyl]carbonimidoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;propan-1-amine

C47H76N8O10 — CID 144964674

IUPACtert-butyl N-butylcarbamate;methyl (8S)-3,18-dihydroxy-14-[methyl-[N-methyl-C-[[3-(octanoylamino)propanoylamino]methyl]carbonimidoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;propan-1-amine
SMILESCCCCCCCC(=O)NCCC(=O)NC/C(=N\C)N(C)C1C(=O)NCC(=O)N[C@H](C(=O)OC)Cc2ccc(O)c(c2)-c2cc1ccc2O.CCCCNC(=O)OC(C)(C)C.CCCN
InChIInChI=1S/C35H48N6O8.C9H19NO2.C3H9N/c1-5-6-7-8-9-10-30(44)37-16-15-31(45)38-20-29(36-2)41(3)33-23-12-14-28(43)25(19-23)24-17-22(11-13-27(24)42)18-26(35(48)49-4)40-32(46)21-39-34(33)47;1-5-6-7-10-8(11)12-9(2,3)4;1-2-3-4/h11-14,17,19,26,33,42-43H,5-10,15-16,18,20-21H2,1-4H3,(H,37,44)(H,38,45)(H,39,47)(H,40,46);5-7H2,1-4H3,(H,10,11);2-4H2,1H3/b36-29+;;/t26-,33?;;/m0../s1
InChIKeyQPIKQATXEGRGHU-IUTFVZSXSA-N
MW913.17 g/mol
LogP4.75
Rot. Bonds17

About tert-butyl N-butylcarbamate;methyl (8S)-3,18-dihydroxy-14-[methyl-[N-methyl-C-[[3-(octanoylamino)propanoylamino]methyl]carbonimidoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;propan-1-amine

tert-butyl N-butylcarbamate;methyl (8S)-3,18-dihydroxy-14-[methyl-[N-methyl-C-[[3-(octanoylamino)propanoylamino]methyl]carbonimidoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;propan-1-amine (PubChem CID 144964674) has the molecular formula C47H76N8O10 and a molecular weight of 913.17 g/mol. Its IUPAC name is tert-butyl N-butylcarbamate;methyl (8S)-3,18-dihydroxy-14-[methyl-[N-methyl-C-[[3-(octanoylamino)propanoylamino]methyl]carbonimidoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;propan-1-amine.

Molecular Properties

Compound Nametert-butyl N-butylcarbamate;methyl (8S)-3,18-dihydroxy-14-[methyl-[N-methyl-C-[[3-(octanoylamino)propanoylamino]methyl]carbonimidoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;propan-1-amine
PubChem CID144964674
Molecular FormulaC47H76N8O10
Molecular Weight913.17 g/mol
Exact Mass912.57
IUPAC Nametert-butyl N-butylcarbamate;methyl (8S)-3,18-dihydroxy-14-[methyl-[N-methyl-C-[[3-(octanoylamino)propanoylamino]methyl]carbonimidoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;propan-1-amine
SMILESCCCCCCCC(=O)NCCC(=O)NC/C(=N\C)N(C)C1C(=O)NCC(=O)N[C@H](C(=O)OC)Cc2ccc(O)c(c2)-c2cc1ccc2O.CCCCNC(=O)OC(C)(C)C.CCCN
InChIInChI=1S/C35H48N6O8.C9H19NO2.C3H9N/c1-5-6-7-8-9-10-30(44)37-16-15-31(45)38-20-29(36-2)41(3)33-23-12-14-28(43)25(19-23)24-17-22(11-13-27(24)42)18-26(35(48)49-4)40-32(46)21-39-34(33)47;1-5-6-7-10-8(11)12-9(2,3)4;1-2-3-4/h11-14,17,19,26,33,42-43H,5-10,15-16,18,20-21H2,1-4H3,(H,37,44)(H,38,45)(H,39,47)(H,40,46);5-7H2,1-4H3,(H,10,11);2-4H2,1H3/b36-29+;;/t26-,33?;;/m0../s1
InChIKeyQPIKQATXEGRGHU-IUTFVZSXSA-N
XLogP4.75
TPSA263.11 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.17
LogP ≤ 54.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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'}

Analyze tert-butyl N-butylcarbamate;methyl (8S)-3,18-dihydroxy-14-[methyl-[N-methyl-C-[[3-(octanoylamino)propanoylamino]methyl]carbonimidoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3,18-dihydroxy-11-methyl-14-[methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(octanoylamino)propanoylamino]hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 123945103
methyl (8S)-3,18-dimethoxy-14-[methyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 163570469
butan-1-amine;18-hydroxy-14-[methyl-[2-(tetradecanoylamino)acetyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 144633315
tert-butyl N-butylcarbamate;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;ethane
CID 144964623
butan-1-amine;[[18-hydroxy-14-[methyl-[2-(tetradecanoylamino)acetyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]methylborinic acid
CID 144633381
11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 123590182
3,18-dihydroxy-14-[methyl-[2-[3-[[(Z)-5-(4-nonylphenyl)hept-3-enoyl]amino]propanoylamino]ethyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 123768169
(11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl-[(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxoundecanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 159978735
14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dihydroxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 144633276
14-[(2-formamidoacetyl)-methylamino]-3,18-dihydroxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 123317694
3,18-bis(2-aminoethoxy)-N-(1-cyanoethyl)-14-[methyl-[2-[3-(methylamino)propanoylamino]acetyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;butan-1-amine
CID 145310850
butan-1-amine;(8S)-14-[[2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 144633231

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butylcarbamate;methyl (8S)-3,18-dihydroxy-14-[methyl-[N-methyl-C-[[3-(octanoylamino)propanoylamino]methyl]carbonimidoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;propan-1-amine?
The IUPAC name of tert-butyl N-butylcarbamate;methyl (8S)-3,18-dihydroxy-14-[methyl-[N-methyl-C-[[3-(octanoylamino)propanoylamino]methyl]carbonimidoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;propan-1-amine (CID 144964674) is tert-butyl N-butylcarbamate;methyl (8S)-3,18-dihydroxy-14-[methyl-[N-methyl-C-[[3-(octanoylamino)propanoylamino]methyl]carbonimidoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;propan-1-amine.
What is the SMILES notation for tert-butyl N-butylcarbamate;methyl (8S)-3,18-dihydroxy-14-[methyl-[N-methyl-C-[[3-(octanoylamino)propanoylamino]methyl]carbonimidoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;propan-1-amine?
The canonical SMILES for tert-butyl N-butylcarbamate;methyl (8S)-3,18-dihydroxy-14-[methyl-[N-methyl-C-[[3-(octanoylamino)propanoylamino]methyl]carbonimidoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;propan-1-amine is CCCCCCCC(=O)NCCC(=O)NC/C(=N\C)N(C)C1C(=O)NCC(=O)N[C@H](C(=O)OC)Cc2ccc(O)c(c2)-c2cc1ccc2O.CCCCNC(=O)OC(C)(C)C.CCCN.
What is the InChIKey of tert-butyl N-butylcarbamate;methyl (8S)-3,18-dihydroxy-14-[methyl-[N-methyl-C-[[3-(octanoylamino)propanoylamino]methyl]carbonimidoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;propan-1-amine?
The InChIKey is QPIKQATXEGRGHU-IUTFVZSXSA-N. The full InChI is InChI=1S/C35H48N6O8.C9H19NO2.C3H9N/c1-5-6-7-8-9-10-30(44)37-16-15-31(45)38-20-29(36-2)41(3)33-23-12-14-28(43)25(19-23)24-17-22(11-13-27(24)42)18-26(35(48)49-4)40-32(46)21-39-34(33)47;1-5-6-7-10-8(11)12-9(2,3)4;1-2-3-4/h11-14,17,19,26,33,42-43H,5-10,15-16,18,20-21H2,1-4H3,(H,37,44)(H,38,45)(H,39,47)(H,40,46);5-7H2,1-4H3,(H,10,11);2-4H2,1H3/b36-29+;;/t26-,33?;;/m0../s1.
What are the key properties of tert-butyl N-butylcarbamate;methyl (8S)-3,18-dihydroxy-14-[methyl-[N-methyl-C-[[3-(octanoylamino)propanoylamino]methyl]carbonimidoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;propan-1-amine?
tert-butyl N-butylcarbamate;methyl (8S)-3,18-dihydroxy-14-[methyl-[N-methyl-C-[[3-(octanoylamino)propanoylamino]methyl]carbonimidoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;propan-1-amine has a molecular weight of 913.17 g/mol, XLogP of 4.75, 17 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butylcarbamate;methyl (8S)-3,18-dihydroxy-14-[methyl-[N-methyl-C-[[3-(octanoylamino)propanoylamino]methyl]carbonimidoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;propan-1-amine is sourced from PubChem (CID 144964674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).