(2S)-5-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]-5-oxopentanoic acid;dihydrochloride

C29H40Cl2N6O9 — CID 11251001

About (2S)-5-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]-5-oxopentanoic acid;dihydrochloride

(2S)-5-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]-5-oxopentanoic acid;dihydrochloride (PubChem CID 11251001) has the molecular formula C29H40Cl2N6O9 and a molecular weight of 687.58 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]-5-oxopentanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]-5-oxopentanoic acid;dihydrochloride
• PubChem CID: 11251001
• Molecular Formula: C29H40Cl2N6O9
• Molecular Weight: 687.58 g/mol
• Exact Mass: 686.22
• IUPAC Name: (2S)-5-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]-5-oxopentanoic acid;dihydrochloride
• SMILES: CN1C(=O)[C@H](C[C@@H](O)CN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O.Cl.Cl
• InChI: InChI=1S/C29H38N6O9.2ClH/c1-35-22(27(41)33-20(29(43)44)4-7-25(32)39)11-17-9-15(3-6-24(17)38)14-2-5-23(37)16(8-14)10-19(31)26(40)34-21(28(35)42)12-18(36)13-30;;/h2-3,5-6,8-9,18-22,36-38H,4,7,10-13,30-31H2,1H3,(H2,32,39)(H,33,41)(H,34,40)(H,43,44);2*1H/t18-,19+,20+,21+,22+;;/m1../s1
• InChIKey: FQSSKDGHECESQL-LZRWKFNJSA-N
• XLogP: -1.11
• TPSA: 271.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.58
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]-5-oxopentanoic acid;dihydrochloride?

The IUPAC name of (2S)-5-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]-5-oxopentanoic acid;dihydrochloride (CID 11251001) is (2S)-5-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]-5-oxopentanoic acid;dihydrochloride.

What is the SMILES notation for (2S)-5-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]-5-oxopentanoic acid;dihydrochloride?

The canonical SMILES for (2S)-5-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]-5-oxopentanoic acid;dihydrochloride is CN1C(=O)[C@H](C[C@@H](O)CN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O.Cl.Cl.

What is the InChIKey of (2S)-5-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]-5-oxopentanoic acid;dihydrochloride?

The InChIKey is FQSSKDGHECESQL-LZRWKFNJSA-N. The full InChI is InChI=1S/C29H38N6O9.2ClH/c1-35-22(27(41)33-20(29(43)44)4-7-25(32)39)11-17-9-15(3-6-24(17)38)14-2-5-23(37)16(8-14)10-19(31)26(40)34-21(28(35)42)12-18(36)13-30;;/h2-3,5-6,8-9,18-22,36-38H,4,7,10-13,30-31H2,1H3,(H2,32,39)(H,33,41)(H,34,40)(H,43,44);2*1H/t18-,19+,20+,21+,22+;;/m1../s1.

What are the key properties of (2S)-5-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]-5-oxopentanoic acid;dihydrochloride?

(2S)-5-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]-5-oxopentanoic acid;dihydrochloride has a molecular weight of 687.58 g/mol, XLogP of -1.11, 9 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(8S,11S,14S)-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carbonyl]amino]-5-oxopentanoic acid;dihydrochloride is sourced from PubChem (CID 11251001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).