(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

C28H38N6O5 — CID 143027363

IUPAC(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
SMILESNCCC[C@@H]1NC(=O)C(N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)NCC2CCCN2)NC1=O
InChIInChI=1S/C28H38N6O5/c29-9-1-4-22-28(39)34-23(27(38)32-15-20-3-2-10-31-20)14-19-12-17(6-8-25(19)36)16-5-7-24(35)18(11-16)13-21(30)26(37)33-22/h5-8,11-12,20-23,31,35-36H,1-4,9-10,13-15,29-30H2,(H,32,38)(H,33,37)(H,34,39)/t20?,21?,22-,23-/m0/s1
InChIKeyWBCFWBAZFCQYRO-BBITVKMKSA-N
MW538.65 g/mol
LogP-0.23
Rot. Bonds6

About (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

(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 (PubChem CID 143027363) has the molecular formula C28H38N6O5 and a molecular weight of 538.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143027363
Molecular FormulaC28H38N6O5
Molecular Weight538.65 g/mol
Exact Mass538.29
IUPAC Name(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
SMILESNCCC[C@@H]1NC(=O)C(N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)NCC2CCCN2)NC1=O
InChIInChI=1S/C28H38N6O5/c29-9-1-4-22-28(39)34-23(27(38)32-15-20-3-2-10-31-20)14-19-12-17(6-8-25(19)36)16-5-7-24(35)18(11-16)13-21(30)26(37)33-22/h5-8,11-12,20-23,31,35-36H,1-4,9-10,13-15,29-30H2,(H,32,38)(H,33,37)(H,34,39)/t20?,21?,22-,23-/m0/s1
InChIKeyWBCFWBAZFCQYRO-BBITVKMKSA-N
XLogP-0.23
TPSA191.83 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 5-0.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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-(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
(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
(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-[[(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-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-(2-aminoethyl)-11-(3-aminopropyl)-5,17-dihydroxy-N-[2-(methylamino)ethyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
CID 59859788
(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
(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)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid
CID 58868901

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NCCC[C@@H]1NC(=O)C(N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)NCC2CCCN2)NC1=O.
What is the InChIKey of (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?
The InChIKey is WBCFWBAZFCQYRO-BBITVKMKSA-N. The full InChI is InChI=1S/C28H38N6O5/c29-9-1-4-22-28(39)34-23(27(38)32-15-20-3-2-10-31-20)14-19-12-17(6-8-25(19)36)16-5-7-24(35)18(11-16)13-21(30)26(37)33-22/h5-8,11-12,20-23,31,35-36H,1-4,9-10,13-15,29-30H2,(H,32,38)(H,33,37)(H,34,39)/t20?,21?,22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 538.65 g/mol, XLogP of -0.23, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143027363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).