(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[[(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]oxy]-5-oxopentanoic acid

C34H32N4O8 — CID 10196972

About (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[[(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]oxy]-5-oxopentanoic acid

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[[(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]oxy]-5-oxopentanoic acid (PubChem CID 10196972) has the molecular formula C34H32N4O8 and a molecular weight of 624.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[[(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]oxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[[(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]oxy]-5-oxopentanoic acid
• PubChem CID: 10196972
• Molecular Formula: C34H32N4O8
• Molecular Weight: 624.65 g/mol
• Exact Mass: 624.22
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[[(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]oxy]-5-oxopentanoic acid
• SMILES: CC[C@@]1(OC(=O)CC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C34H32N4O8/c1-2-34(46-28(39)13-12-26(32(42)43)37-30(40)24(35)14-19-8-4-3-5-9-19)23-16-27-29-21(15-20-10-6-7-11-25(20)36-29)17-38(27)31(41)22(23)18-45-33(34)44/h3-11,15-16,24,26H,2,12-14,17-18,35H2,1H3,(H,37,40)(H,42,43)/t24-,26-,34-/m0/s1
• InChIKey: GWVSVWHHHUSWRJ-XURGWXAPSA-N
• XLogP: 2.55
• TPSA: 179.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[[(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]oxy]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[[(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]oxy]-5-oxopentanoic acid (CID 10196972) is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[[(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]oxy]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[[(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]oxy]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[[(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]oxy]-5-oxopentanoic acid is CC[C@@]1(OC(=O)CC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[[(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]oxy]-5-oxopentanoic acid?

The InChIKey is GWVSVWHHHUSWRJ-XURGWXAPSA-N. The full InChI is InChI=1S/C34H32N4O8/c1-2-34(46-28(39)13-12-26(32(42)43)37-30(40)24(35)14-19-8-4-3-5-9-19)23-16-27-29-21(15-20-10-6-7-11-25(20)36-29)17-38(27)31(41)22(23)18-45-33(34)44/h3-11,15-16,24,26H,2,12-14,17-18,35H2,1H3,(H,37,40)(H,42,43)/t24-,26-,34-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[[(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]oxy]-5-oxopentanoic acid?

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[[(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]oxy]-5-oxopentanoic acid has a molecular weight of 624.65 g/mol, XLogP of 2.55, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[[(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]oxy]-5-oxopentanoic acid is sourced from PubChem (CID 10196972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).