[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoate

C44H43N5O8 — CID 15433344

About [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoate

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoate (PubChem CID 15433344) has the molecular formula C44H43N5O8 and a molecular weight of 769.86 g/mol. Its IUPAC name is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoate
• PubChem CID: 15433344
• Molecular Formula: C44H43N5O8
• Molecular Weight: 769.86 g/mol
• Exact Mass: 769.31
• IUPAC Name: [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoate
• SMILES: CC[C@@]1(OC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C44H43N5O8/c1-3-44(34-21-37-38-27(20-26-12-4-9-18-36(26)48-38)22-49(37)40(51)33(34)24-55-42(44)53)57-41(52)25(2)47-39(50)35(45)17-10-11-19-46-43(54)56-23-32-30-15-7-5-13-28(30)29-14-6-8-16-31(29)32/h4-9,12-16,18,20-21,25,32,35H,3,10-11,17,19,22-24,45H2,1-2H3,(H,46,54)(H,47,50)/t25-,35-,44-/m0/s1
• InChIKey: OUJAKDYTWGNKEW-IELBUFFQSA-N
• XLogP: 5.17
• TPSA: 180.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.86
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoate?

The IUPAC name of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoate (CID 15433344) is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoate.

What is the SMILES notation for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoate?

The canonical SMILES for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoate is CC[C@@]1(OC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoate?

The InChIKey is OUJAKDYTWGNKEW-IELBUFFQSA-N. The full InChI is InChI=1S/C44H43N5O8/c1-3-44(34-21-37-38-27(20-26-12-4-9-18-36(26)48-38)22-49(37)40(51)33(34)24-55-42(44)53)57-41(52)25(2)47-39(50)35(45)17-10-11-19-46-43(54)56-23-32-30-15-7-5-13-28(30)29-14-6-8-16-31(29)32/h4-9,12-16,18,20-21,25,32,35H,3,10-11,17,19,22-24,45H2,1-2H3,(H,46,54)(H,47,50)/t25-,35-,44-/m0/s1.

What are the key properties of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoate?

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoate has a molecular weight of 769.86 g/mol, XLogP of 5.17, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoate is sourced from PubChem (CID 15433344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).