(2S)-2-[[(2R)-5-amino-2-[[(8S,11S)-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-carbonyl]amino]pentanoyl]amino]-N'-(2-aminoethyl)pentanediamide

C35H52N10O7 — CID 143299639

About (2S)-2-[[(2R)-5-amino-2-[[(8S,11S)-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-carbonyl]amino]pentanoyl]amino]-N'-(2-aminoethyl)pentanediamide

(2S)-2-[[(2R)-5-amino-2-[[(8S,11S)-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-carbonyl]amino]pentanoyl]amino]-N'-(2-aminoethyl)pentanediamide (PubChem CID 143299639) has the molecular formula C35H52N10O7 and a molecular weight of 724.86 g/mol. Its IUPAC name is (2S)-2-[[(2R)-5-amino-2-[[(8S,11S)-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-carbonyl]amino]pentanoyl]amino]-N'-(2-aminoethyl)pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-5-amino-2-[[(8S,11S)-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-carbonyl]amino]pentanoyl]amino]-N'-(2-aminoethyl)pentanediamide
• PubChem CID: 143299639
• Molecular Formula: C35H52N10O7
• Molecular Weight: 724.86 g/mol
• Exact Mass: 724.40
• IUPAC Name: (2S)-2-[[(2R)-5-amino-2-[[(8S,11S)-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-carbonyl]amino]pentanoyl]amino]-N'-(2-aminoethyl)pentanediamide
• SMILES: NCCC[C@@H]1NC(=O)C(N)Cc2cc(ccc2O)-c2cccc(c2)C[C@@H](C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCC(=O)NCCN)C(N)=O)NC1=O
• InChI: InChI=1S/C35H52N10O7/c36-12-2-6-26-34(51)45-28(17-20-4-1-5-21(16-20)22-8-10-29(46)23(18-22)19-24(39)32(49)43-26)35(52)44-27(7-3-13-37)33(50)42-25(31(40)48)9-11-30(47)41-15-14-38/h1,4-5,8,10,16,18,24-28,46H,2-3,6-7,9,11-15,17,19,36-39H2,(H2,40,48)(H,41,47)(H,42,50)(H,43,49)(H,44,52)(H,45,51)/t24?,25-,26-,27+,28-/m0/s1
• InChIKey: FVYXFVIXZWBJJN-DSBKNIPBSA-N
• XLogP: -2.76
• TPSA: 312.90 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.86
LogP ≤ 5	-2.76
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-5-amino-2-[[(8S,11S)-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-carbonyl]amino]pentanoyl]amino]-N'-(2-aminoethyl)pentanediamide?

The IUPAC name of (2S)-2-[[(2R)-5-amino-2-[[(8S,11S)-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-carbonyl]amino]pentanoyl]amino]-N'-(2-aminoethyl)pentanediamide (CID 143299639) is (2S)-2-[[(2R)-5-amino-2-[[(8S,11S)-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-carbonyl]amino]pentanoyl]amino]-N'-(2-aminoethyl)pentanediamide.

What is the SMILES notation for (2S)-2-[[(2R)-5-amino-2-[[(8S,11S)-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-carbonyl]amino]pentanoyl]amino]-N'-(2-aminoethyl)pentanediamide?

The canonical SMILES for (2S)-2-[[(2R)-5-amino-2-[[(8S,11S)-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-carbonyl]amino]pentanoyl]amino]-N'-(2-aminoethyl)pentanediamide is NCCC[C@@H]1NC(=O)C(N)Cc2cc(ccc2O)-c2cccc(c2)C[C@@H](C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCC(=O)NCCN)C(N)=O)NC1=O.

What is the InChIKey of (2S)-2-[[(2R)-5-amino-2-[[(8S,11S)-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-carbonyl]amino]pentanoyl]amino]-N'-(2-aminoethyl)pentanediamide?

The InChIKey is FVYXFVIXZWBJJN-DSBKNIPBSA-N. The full InChI is InChI=1S/C35H52N10O7/c36-12-2-6-26-34(51)45-28(17-20-4-1-5-21(16-20)22-8-10-29(46)23(18-22)19-24(39)32(49)43-26)35(52)44-27(7-3-13-37)33(50)42-25(31(40)48)9-11-30(47)41-15-14-38/h1,4-5,8,10,16,18,24-28,46H,2-3,6-7,9,11-15,17,19,36-39H2,(H2,40,48)(H,41,47)(H,42,50)(H,43,49)(H,44,52)(H,45,51)/t24?,25-,26-,27+,28-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-5-amino-2-[[(8S,11S)-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-carbonyl]amino]pentanoyl]amino]-N'-(2-aminoethyl)pentanediamide?

(2S)-2-[[(2R)-5-amino-2-[[(8S,11S)-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-carbonyl]amino]pentanoyl]amino]-N'-(2-aminoethyl)pentanediamide has a molecular weight of 724.86 g/mol, XLogP of -2.76, 16 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-5-amino-2-[[(8S,11S)-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-carbonyl]amino]pentanoyl]amino]-N'-(2-aminoethyl)pentanediamide is sourced from PubChem (CID 143299639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).