(8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;methane

C29H48N6O4 — CID 160741535

IUPAC(8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;methane
SMILESC.C.C.Cc1ccc2cc1C[C@@H](C(=O)NCCN)NC(=O)[C@H](CCCN)NC(=O)[C@@H](N)Cc1cc-2ccc1O
InChIInChI=1S/C26H36N6O4.3CH4/c1-15-4-5-16-11-18(15)14-22(25(35)30-10-9-28)32-26(36)21(3-2-8-27)31-24(34)20(29)13-19-12-17(16)6-7-23(19)33;;;/h4-7,11-12,20-22,33H,2-3,8-10,13-14,27-29H2,1H3,(H,30,35)(H,31,34)(H,32,36);3*1H4/t20-,21-,22-;;;/m0.../s1
InChIKeyRVQPLSOPZNZPBX-LJSZSVPNSA-N
MW544.74 g/mol
LogP1.49
Rot. Bonds6

About (8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;methane

(8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;methane (PubChem CID 160741535) has the molecular formula C29H48N6O4 and a molecular weight of 544.74 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;methane.

Molecular Properties

Compound Name(8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;methane
PubChem CID160741535
Molecular FormulaC29H48N6O4
Molecular Weight544.74 g/mol
Exact Mass544.37
IUPAC Name(8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;methane
SMILESC.C.C.Cc1ccc2cc1C[C@@H](C(=O)NCCN)NC(=O)[C@H](CCCN)NC(=O)[C@@H](N)Cc1cc-2ccc1O
InChIInChI=1S/C26H36N6O4.3CH4/c1-15-4-5-16-11-18(15)14-22(25(35)30-10-9-28)32-26(36)21(3-2-8-27)31-24(34)20(29)13-19-12-17(16)6-7-23(19)33;;;/h4-7,11-12,20-22,33H,2-3,8-10,13-14,27-29H2,1H3,(H,30,35)(H,31,34)(H,32,36);3*1H4/t20-,21-,22-;;;/m0.../s1
InChIKeyRVQPLSOPZNZPBX-LJSZSVPNSA-N
XLogP1.49
TPSA185.59 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 51.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;methane 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

(8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;pentahydrochloride
CID 173027379
(8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-(1,3-diaminopropan-2-ylamino)propyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
CID 11296213
(8S,11S,14S)-14-amino-N-[(2S)-4-amino-1-[[(2S)-2,5-diaminopentyl]amino]-1-oxobutan-2-yl]-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
CID 59839878
(8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(5S)-5-amino-6-hydroxyhexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
CID 59839859
(8S,11S,14R)-14-amino-11-(3-aminopropyl)-N-[(2S)-2,4-diaminobutyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
CID 21457598
methyl (8S,11S,14S)-14-amino-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate
CID 58754188
(8S,11S,14S)-14-amino-N-[(5S)-5-amino-6-(2-aminoethylamino)-6-oxohexyl]-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide
CID 59840028
(8S,11S)-14-amino-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-N-(pyrrolidin-2-ylmethyl)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
CID 143027363
(8S,11S,14S)-14-amino-N-[5-amino-1-(2-aminoethylamino)-1-oxopentan-3-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;pentahydrochloride
CID 50938695
(8S,11S,14S)-14-amino-N-[(2S,3S)-6-amino-1-(2-aminoethylamino)-2-(hydroxymethyl)-1-oxohexan-3-yl]-11-(3-aminopropyl)-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
CID 50938823
(8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(2S)-2,5-diaminopentyl]amino]-3-oxopropyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
CID 50938805
(8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(2S)-2,5-diaminopentyl]amino]-3-oxopropyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;pentahydrochloride
CID 50938804

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;methane?
The IUPAC name of (8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;methane (CID 160741535) is (8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;methane.
What is the SMILES notation for (8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;methane?
The canonical SMILES for (8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;methane is C.C.C.Cc1ccc2cc1C[C@@H](C(=O)NCCN)NC(=O)[C@H](CCCN)NC(=O)[C@@H](N)Cc1cc-2ccc1O.
What is the InChIKey of (8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;methane?
The InChIKey is RVQPLSOPZNZPBX-LJSZSVPNSA-N. The full InChI is InChI=1S/C26H36N6O4.3CH4/c1-15-4-5-16-11-18(15)14-22(25(35)30-10-9-28)32-26(36)21(3-2-8-27)31-24(34)20(29)13-19-12-17(16)6-7-23(19)33;;;/h4-7,11-12,20-22,33H,2-3,8-10,13-14,27-29H2,1H3,(H,30,35)(H,31,34)(H,32,36);3*1H4/t20-,21-,22-;;;/m0.../s1.
What are the key properties of (8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;methane?
(8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;methane has a molecular weight of 544.74 g/mol, XLogP of 1.49, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-14-amino-N-(2-aminoethyl)-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;methane is sourced from PubChem (CID 160741535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).