(2R)-2-[[(2R)-5-amino-2-[[(8S,11S,14S)-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]-1-hydroxypentyl]amino]-N-(2-aminoethyl)pentanediamide

C35H54N10O7 — CID 143299632

About (2R)-2-[[(2R)-5-amino-2-[[(8S,11S,14S)-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]-1-hydroxypentyl]amino]-N-(2-aminoethyl)pentanediamide

(2R)-2-[[(2R)-5-amino-2-[[(8S,11S,14S)-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]-1-hydroxypentyl]amino]-N-(2-aminoethyl)pentanediamide (PubChem CID 143299632) has the molecular formula C35H54N10O7 and a molecular weight of 726.88 g/mol. Its IUPAC name is (2R)-2-[[(2R)-5-amino-2-[[(8S,11S,14S)-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]-1-hydroxypentyl]amino]-N-(2-aminoethyl)pentanediamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-5-amino-2-[[(8S,11S,14S)-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]-1-hydroxypentyl]amino]-N-(2-aminoethyl)pentanediamide
• PubChem CID: 143299632
• Molecular Formula: C35H54N10O7
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.42
• IUPAC Name: (2R)-2-[[(2R)-5-amino-2-[[(8S,11S,14S)-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]-1-hydroxypentyl]amino]-N-(2-aminoethyl)pentanediamide
• SMILES: NCCC[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2cccc(c2)C[C@@H](C(=O)N[C@H](CCCN)C(O)N[C@H](CCC(N)=O)C(=O)NCCN)NC1=O
• InChI: InChI=1S/C35H54N10O7/c36-12-2-6-25-34(51)45-28(17-20-4-1-5-21(16-20)22-8-10-29(46)23(18-22)19-24(39)31(48)42-25)35(52)43-26(7-3-13-37)33(50)44-27(9-11-30(40)47)32(49)41-15-14-38/h1,4-5,8,10,16,18,24-28,33,44,46,50H,2-3,6-7,9,11-15,17,19,36-39H2,(H2,40,47)(H,41,49)(H,42,48)(H,43,52)(H,45,51)/t24-,25-,26+,27+,28-,33?/m0/s1
• InChIKey: UYLSRSZOOJOSII-DCCLHAINSA-N
• XLogP: -2.97
• TPSA: 316.06 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	-2.97
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-5-amino-2-[[(8S,11S,14S)-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]-1-hydroxypentyl]amino]-N-(2-aminoethyl)pentanediamide?

The IUPAC name of (2R)-2-[[(2R)-5-amino-2-[[(8S,11S,14S)-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]-1-hydroxypentyl]amino]-N-(2-aminoethyl)pentanediamide (CID 143299632) is (2R)-2-[[(2R)-5-amino-2-[[(8S,11S,14S)-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]-1-hydroxypentyl]amino]-N-(2-aminoethyl)pentanediamide.

What is the SMILES notation for (2R)-2-[[(2R)-5-amino-2-[[(8S,11S,14S)-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]-1-hydroxypentyl]amino]-N-(2-aminoethyl)pentanediamide?

The canonical SMILES for (2R)-2-[[(2R)-5-amino-2-[[(8S,11S,14S)-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]-1-hydroxypentyl]amino]-N-(2-aminoethyl)pentanediamide is NCCC[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2cccc(c2)C[C@@H](C(=O)N[C@H](CCCN)C(O)N[C@H](CCC(N)=O)C(=O)NCCN)NC1=O.

What is the InChIKey of (2R)-2-[[(2R)-5-amino-2-[[(8S,11S,14S)-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]-1-hydroxypentyl]amino]-N-(2-aminoethyl)pentanediamide?

The InChIKey is UYLSRSZOOJOSII-DCCLHAINSA-N. The full InChI is InChI=1S/C35H54N10O7/c36-12-2-6-25-34(51)45-28(17-20-4-1-5-21(16-20)22-8-10-29(46)23(18-22)19-24(39)31(48)42-25)35(52)43-26(7-3-13-37)33(50)44-27(9-11-30(40)47)32(49)41-15-14-38/h1,4-5,8,10,16,18,24-28,33,44,46,50H,2-3,6-7,9,11-15,17,19,36-39H2,(H2,40,47)(H,41,49)(H,42,48)(H,43,52)(H,45,51)/t24-,25-,26+,27+,28-,33?/m0/s1.

What are the key properties of (2R)-2-[[(2R)-5-amino-2-[[(8S,11S,14S)-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]-1-hydroxypentyl]amino]-N-(2-aminoethyl)pentanediamide?

(2R)-2-[[(2R)-5-amino-2-[[(8S,11S,14S)-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]-1-hydroxypentyl]amino]-N-(2-aminoethyl)pentanediamide has a molecular weight of 726.88 g/mol, XLogP of -2.97, 17 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-5-amino-2-[[(8S,11S,14S)-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]-1-hydroxypentyl]amino]-N-(2-aminoethyl)pentanediamide is sourced from PubChem (CID 143299632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).