ethyl 2-amino-5-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-[[(19S)-19-ethyl-19-hydroxy-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-10-yl]methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate

C35H41N5O10S — CID 10190459

About ethyl 2-amino-5-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-[[(19S)-19-ethyl-19-hydroxy-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-10-yl]methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate

ethyl 2-amino-5-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-[[(19S)-19-ethyl-19-hydroxy-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-10-yl]methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 10190459) has the molecular formula C35H41N5O10S and a molecular weight of 723.80 g/mol. Its IUPAC name is ethyl 2-amino-5-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-[[(19S)-19-ethyl-19-hydroxy-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-10-yl]methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: ethyl 2-amino-5-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-[[(19S)-19-ethyl-19-hydroxy-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-10-yl]methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 10190459
• Molecular Formula: C35H41N5O10S
• Molecular Weight: 723.80 g/mol
• Exact Mass: 723.26
• IUPAC Name: ethyl 2-amino-5-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-[[(19S)-19-ethyl-19-hydroxy-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-10-yl]methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate
• SMILES: CCOC(=O)CNC(=O)C(CSCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC)NC(=O)CCC(N)C(=O)OCC
• InChI: InChI=1S/C35H41N5O10S/c1-4-35(47)23-13-27-30-20(15-40(27)32(44)21(23)16-50-34(35)46)22(19-9-7-8-10-25(19)39-30)17-51-18-26(31(43)37-14-29(42)48-5-2)38-28(41)12-11-24(36)33(45)49-6-3/h7-10,13,24,26,47H,4-6,11-12,14-18,36H2,1-3H3,(H,37,43)(H,38,41)/t24?,26?,35-/m0/s1
• InChIKey: OCTOSWLLWIRSJI-PZXXKYKZSA-N
• XLogP: 1.15
• TPSA: 218.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.80
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-[[(19S)-19-ethyl-19-hydroxy-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-10-yl]methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of ethyl 2-amino-5-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-[[(19S)-19-ethyl-19-hydroxy-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-10-yl]methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 10190459) is ethyl 2-amino-5-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-[[(19S)-19-ethyl-19-hydroxy-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-10-yl]methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for ethyl 2-amino-5-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-[[(19S)-19-ethyl-19-hydroxy-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-10-yl]methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for ethyl 2-amino-5-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-[[(19S)-19-ethyl-19-hydroxy-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-10-yl]methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate is CCOC(=O)CNC(=O)C(CSCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC)NC(=O)CCC(N)C(=O)OCC.

What is the InChIKey of ethyl 2-amino-5-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-[[(19S)-19-ethyl-19-hydroxy-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-10-yl]methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The InChIKey is OCTOSWLLWIRSJI-PZXXKYKZSA-N. The full InChI is InChI=1S/C35H41N5O10S/c1-4-35(47)23-13-27-30-20(15-40(27)32(44)21(23)16-50-34(35)46)22(19-9-7-8-10-25(19)39-30)17-51-18-26(31(43)37-14-29(42)48-5-2)38-28(41)12-11-24(36)33(45)49-6-3/h7-10,13,24,26,47H,4-6,11-12,14-18,36H2,1-3H3,(H,37,43)(H,38,41)/t24?,26?,35-/m0/s1.

What are the key properties of ethyl 2-amino-5-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-[[(19S)-19-ethyl-19-hydroxy-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-10-yl]methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

ethyl 2-amino-5-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-[[(19S)-19-ethyl-19-hydroxy-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-10-yl]methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 723.80 g/mol, XLogP of 1.15, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-amino-5-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-[[(19S)-19-ethyl-19-hydroxy-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-10-yl]methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 10190459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).