(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

C30H44N8O5 — CID 59839809

IUPAC(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
SMILESNCCC[C@H](N)CNC(=O)CNC(=O)[C@@H]1Cc2cccc(c2)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1
InChIInChI=1S/C30H44N8O5/c31-10-2-6-22(33)16-35-27(40)17-36-29(42)25-13-18-4-1-5-19(12-18)20-8-9-26(39)21(14-20)15-23(34)28(41)37-24(7-3-11-32)30(43)38-25/h1,4-5,8-9,12,14,22-25,39H,2-3,6-7,10-11,13,15-17,31-34H2,(H,35,40)(H,36,42)(H,37,41)(H,38,43)/t22-,23-,24-,25-/m0/s1
InChIKeyUMXVRWLKHOFRQK-QORCZRPOSA-N
MW596.73 g/mol
LogP-1.51
Rot. Bonds11

About (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

(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 (PubChem CID 59839809) has the molecular formula C30H44N8O5 and a molecular weight of 596.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59839809
Molecular FormulaC30H44N8O5
Molecular Weight596.73 g/mol
Exact Mass596.34
IUPAC Name(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
SMILESNCCC[C@H](N)CNC(=O)CNC(=O)[C@@H]1Cc2cccc(c2)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1
InChIInChI=1S/C30H44N8O5/c31-10-2-6-22(33)16-35-27(40)17-36-29(42)25-13-18-4-1-5-19(12-18)20-8-9-26(39)21(14-20)15-23(34)28(41)37-24(7-3-11-32)30(43)38-25/h1,4-5,8-9,12,14,22-25,39H,2-3,6-7,10-11,13,15-17,31-34H2,(H,35,40)(H,36,42)(H,37,41)(H,38,43)/t22-,23-,24-,25-/m0/s1
InChIKeyUMXVRWLKHOFRQK-QORCZRPOSA-N
XLogP-1.51
TPSA240.71 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 5-1.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NCCC[C@H](N)CNC(=O)CNC(=O)[C@@H]1Cc2cccc(c2)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1.
What is the InChIKey of (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?
The InChIKey is UMXVRWLKHOFRQK-QORCZRPOSA-N. The full InChI is InChI=1S/C30H44N8O5/c31-10-2-6-22(33)16-35-27(40)17-36-29(42)25-13-18-4-1-5-19(12-18)20-8-9-26(39)21(14-20)15-23(34)28(41)37-24(7-3-11-32)30(43)38-25/h1,4-5,8-9,12,14,22-25,39H,2-3,6-7,10-11,13,15-17,31-34H2,(H,35,40)(H,36,42)(H,37,41)(H,38,43)/t22-,23-,24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 596.73 g/mol, XLogP of -1.51, 11 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59839809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).