(11S)-8-amino-11-(3-aminopropyl)-N-(2,5-diaminopentyl)-5,18-dihydroxy-9,12-dioxo-10,13-diazatricyclo[14.4.1.12,6]docosa-1(21),2(22),3,5,16,19-hexaene-14-carboxamide

C29H43N7O5 — CID 143027403

IUPAC(11S)-8-amino-11-(3-aminopropyl)-N-(2,5-diaminopentyl)-5,18-dihydroxy-9,12-dioxo-10,13-diazatricyclo[14.4.1.12,6]docosa-1(21),2(22),3,5,16,19-hexaene-14-carboxamide
SMILESNCCCC(N)CNC(=O)C1CC2=CC(O)C=CC(=C2)c2ccc(O)c(c2)CC(N)C(=O)N[C@@H](CCCN)C(=O)N1
InChIInChI=1S/C29H43N7O5/c30-9-1-3-21(32)16-34-28(40)25-13-17-11-18(5-7-22(37)12-17)19-6-8-26(38)20(14-19)15-23(33)27(39)35-24(4-2-10-31)29(41)36-25/h5-8,11-12,14,21-25,37-38H,1-4,9-10,13,15-16,30-33H2,(H,34,40)(H,35,39)(H,36,41)/t21?,22?,23?,24-,25?/m0/s1
InChIKeyCIXLFPPKRGSNEO-WWNAGFPVSA-N
MW569.71 g/mol
LogP-1.20
Rot. Bonds9

About (11S)-8-amino-11-(3-aminopropyl)-N-(2,5-diaminopentyl)-5,18-dihydroxy-9,12-dioxo-10,13-diazatricyclo[14.4.1.12,6]docosa-1(21),2(22),3,5,16,19-hexaene-14-carboxamide

(11S)-8-amino-11-(3-aminopropyl)-N-(2,5-diaminopentyl)-5,18-dihydroxy-9,12-dioxo-10,13-diazatricyclo[14.4.1.12,6]docosa-1(21),2(22),3,5,16,19-hexaene-14-carboxamide (PubChem CID 143027403) has the molecular formula C29H43N7O5 and a molecular weight of 569.71 g/mol. Its IUPAC name is (11S)-8-amino-11-(3-aminopropyl)-N-(2,5-diaminopentyl)-5,18-dihydroxy-9,12-dioxo-10,13-diazatricyclo[14.4.1.12,6]docosa-1(21),2(22),3,5,16,19-hexaene-14-carboxamide.

Molecular Properties

Compound Name(11S)-8-amino-11-(3-aminopropyl)-N-(2,5-diaminopentyl)-5,18-dihydroxy-9,12-dioxo-10,13-diazatricyclo[14.4.1.12,6]docosa-1(21),2(22),3,5,16,19-hexaene-14-carboxamide
PubChem CID143027403
Molecular FormulaC29H43N7O5
Molecular Weight569.71 g/mol
Exact Mass569.33
IUPAC Name(11S)-8-amino-11-(3-aminopropyl)-N-(2,5-diaminopentyl)-5,18-dihydroxy-9,12-dioxo-10,13-diazatricyclo[14.4.1.12,6]docosa-1(21),2(22),3,5,16,19-hexaene-14-carboxamide
SMILESNCCCC(N)CNC(=O)C1CC2=CC(O)C=CC(=C2)c2ccc(O)c(c2)CC(N)C(=O)N[C@@H](CCCN)C(=O)N1
InChIInChI=1S/C29H43N7O5/c30-9-1-3-21(32)16-34-28(40)25-13-17-11-18(5-7-22(37)12-17)19-6-8-26(38)20(14-19)15-23(33)27(39)35-24(4-2-10-31)29(41)36-25/h5-8,11-12,14,21-25,37-38H,1-4,9-10,13,15-16,30-33H2,(H,34,40)(H,35,39)(H,36,41)/t21?,22?,23?,24-,25?/m0/s1
InChIKeyCIXLFPPKRGSNEO-WWNAGFPVSA-N
XLogP-1.20
TPSA231.84 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 5-1.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze (11S)-8-amino-11-(3-aminopropyl)-N-(2,5-diaminopentyl)-5,18-dihydroxy-9,12-dioxo-10,13-diazatricyclo[14.4.1.12,6]docosa-1(21),2(22),3,5,16,19-hexaene-14-carboxamide with MolForge

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Related Compounds

(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
(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
(8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[2-[[(2S)-2,5-diaminopentyl]amino]-2-oxoethyl]-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 59839809
(8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[(2S)-1-[[(2S)-2,5-diaminopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]-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;tetrahydrochloride
CID 50938802
(2S)-2-[[(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-carbonyl]amino]-N-[(2S)-2,5-diaminopentyl]pentanediamide
CID 50940437
(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-[[(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
(8R,11R,14S)-14-amino-N-[(2S)-5-amino-1-hydroxypentan-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
CID 15975525
(8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(3S)-3,7-diaminoheptanoyl]amino]-2-hydroxypropyl]-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;tetrakis(2,2,2-trifluoroacetic acid)
CID 50939571
(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)-5-amino-1-[(3-amino-2-hydroxypropyl)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
CID 50940401

Frequently Asked Questions

What is the IUPAC name of (11S)-8-amino-11-(3-aminopropyl)-N-(2,5-diaminopentyl)-5,18-dihydroxy-9,12-dioxo-10,13-diazatricyclo[14.4.1.12,6]docosa-1(21),2(22),3,5,16,19-hexaene-14-carboxamide?
The IUPAC name of (11S)-8-amino-11-(3-aminopropyl)-N-(2,5-diaminopentyl)-5,18-dihydroxy-9,12-dioxo-10,13-diazatricyclo[14.4.1.12,6]docosa-1(21),2(22),3,5,16,19-hexaene-14-carboxamide (CID 143027403) is (11S)-8-amino-11-(3-aminopropyl)-N-(2,5-diaminopentyl)-5,18-dihydroxy-9,12-dioxo-10,13-diazatricyclo[14.4.1.12,6]docosa-1(21),2(22),3,5,16,19-hexaene-14-carboxamide.
What is the SMILES notation for (11S)-8-amino-11-(3-aminopropyl)-N-(2,5-diaminopentyl)-5,18-dihydroxy-9,12-dioxo-10,13-diazatricyclo[14.4.1.12,6]docosa-1(21),2(22),3,5,16,19-hexaene-14-carboxamide?
The canonical SMILES for (11S)-8-amino-11-(3-aminopropyl)-N-(2,5-diaminopentyl)-5,18-dihydroxy-9,12-dioxo-10,13-diazatricyclo[14.4.1.12,6]docosa-1(21),2(22),3,5,16,19-hexaene-14-carboxamide is NCCCC(N)CNC(=O)C1CC2=CC(O)C=CC(=C2)c2ccc(O)c(c2)CC(N)C(=O)N[C@@H](CCCN)C(=O)N1.
What is the InChIKey of (11S)-8-amino-11-(3-aminopropyl)-N-(2,5-diaminopentyl)-5,18-dihydroxy-9,12-dioxo-10,13-diazatricyclo[14.4.1.12,6]docosa-1(21),2(22),3,5,16,19-hexaene-14-carboxamide?
The InChIKey is CIXLFPPKRGSNEO-WWNAGFPVSA-N. The full InChI is InChI=1S/C29H43N7O5/c30-9-1-3-21(32)16-34-28(40)25-13-17-11-18(5-7-22(37)12-17)19-6-8-26(38)20(14-19)15-23(33)27(39)35-24(4-2-10-31)29(41)36-25/h5-8,11-12,14,21-25,37-38H,1-4,9-10,13,15-16,30-33H2,(H,34,40)(H,35,39)(H,36,41)/t21?,22?,23?,24-,25?/m0/s1.
What are the key properties of (11S)-8-amino-11-(3-aminopropyl)-N-(2,5-diaminopentyl)-5,18-dihydroxy-9,12-dioxo-10,13-diazatricyclo[14.4.1.12,6]docosa-1(21),2(22),3,5,16,19-hexaene-14-carboxamide?
(11S)-8-amino-11-(3-aminopropyl)-N-(2,5-diaminopentyl)-5,18-dihydroxy-9,12-dioxo-10,13-diazatricyclo[14.4.1.12,6]docosa-1(21),2(22),3,5,16,19-hexaene-14-carboxamide has a molecular weight of 569.71 g/mol, XLogP of -1.20, 9 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-8-amino-11-(3-aminopropyl)-N-(2,5-diaminopentyl)-5,18-dihydroxy-9,12-dioxo-10,13-diazatricyclo[14.4.1.12,6]docosa-1(21),2(22),3,5,16,19-hexaene-14-carboxamide is sourced from PubChem (CID 143027403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).