(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

C27H39N7O5 — CID 21457598

About (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

(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 (PubChem CID 21457598) has the molecular formula C27H39N7O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 21457598
• Molecular Formula: C27H39N7O5
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.30
• IUPAC Name: (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
• SMILES: NCCC[C@@H]1NC(=O)[C@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)NC[C@@H](N)CCN)NC1=O
• InChI: InChI=1S/C27H39N7O5/c28-8-1-2-21-27(39)34-22(26(38)32-14-19(30)7-9-29)13-18-11-16(4-6-24(18)36)15-3-5-23(35)17(10-15)12-20(31)25(37)33-21/h3-6,10-11,19-22,35-36H,1-2,7-9,12-14,28-31H2,(H,32,38)(H,33,37)(H,34,39)/t19-,20+,21-,22-/m0/s1
• InChIKey: MYVIMMOXRNTRQG-LRSLUSHPSA-N
• XLogP: -1.31
• TPSA: 231.84 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is NCCC[C@@H]1NC(=O)[C@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)NC[C@@H](N)CCN)NC1=O.

What is the InChIKey of (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?

The InChIKey is MYVIMMOXRNTRQG-LRSLUSHPSA-N. The full InChI is InChI=1S/C27H39N7O5/c28-8-1-2-21-27(39)34-22(26(38)32-14-19(30)7-9-29)13-18-11-16(4-6-24(18)36)15-3-5-23(35)17(10-15)12-20(31)25(37)33-21/h3-6,10-11,19-22,35-36H,1-2,7-9,12-14,28-31H2,(H,32,38)(H,33,37)(H,34,39)/t19-,20+,21-,22-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 541.65 g/mol, XLogP of -1.31, 8 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 21457598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).