(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

C33H51N9O5 — CID 59839878

About (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

(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 (PubChem CID 59839878) has the molecular formula C33H51N9O5 and a molecular weight of 653.83 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 59839878
• Molecular Formula: C33H51N9O5
• Molecular Weight: 653.83 g/mol
• Exact Mass: 653.40
• IUPAC Name: (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
• SMILES: Cc1ccc2cc1C[C@@H](C(=O)N[C@@H](CCN)C(=O)NC[C@@H](N)CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@@H](N)Cc1cc-2ccc1O
• InChI: InChI=1S/C33H51N9O5/c1-19-6-7-20-14-22(19)17-28(33(47)41-27(10-13-36)31(45)39-18-24(37)4-2-11-34)42-32(46)26(5-3-12-35)40-30(44)25(38)16-23-15-21(20)8-9-29(23)43/h6-9,14-15,24-28,43H,2-5,10-13,16-18,34-38H2,1H3,(H,39,45)(H,40,44)(H,41,47)(H,42,46)/t24-,25-,26-,27-,28-/m0/s1
• InChIKey: VYNQJLDMVVBIIO-XLIKFSOKSA-N
• XLogP: -1.48
• TPSA: 266.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.83
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1ccc2cc1C[C@@H](C(=O)N[C@@H](CCN)C(=O)NC[C@@H](N)CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@@H](N)Cc1cc-2ccc1O.

What is the InChIKey of (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?

The InChIKey is VYNQJLDMVVBIIO-XLIKFSOKSA-N. The full InChI is InChI=1S/C33H51N9O5/c1-19-6-7-20-14-22(19)17-28(33(47)41-27(10-13-36)31(45)39-18-24(37)4-2-11-34)42-32(46)26(5-3-12-35)40-30(44)25(38)16-23-15-21(20)8-9-29(23)43/h6-9,14-15,24-28,43H,2-5,10-13,16-18,34-38H2,1H3,(H,39,45)(H,40,44)(H,41,47)(H,42,46)/t24-,25-,26-,27-,28-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 653.83 g/mol, XLogP of -1.48, 13 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 59839878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).