2-[[5-[(19S)-19-[4-(1-carboxypentylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]hexanoic acid

C43H52N4O12 — CID 118593593

About 2-[[5-[(19S)-19-[4-(1-carboxypentylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]hexanoic acid

2-[[5-[(19S)-19-[4-(1-carboxypentylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]hexanoic acid (PubChem CID 118593593) has the molecular formula C43H52N4O12 and a molecular weight of 816.90 g/mol. Its IUPAC name is 2-[[5-[(19S)-19-[4-(1-carboxypentylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[5-[(19S)-19-[4-(1-carboxypentylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]hexanoic acid
• PubChem CID: 118593593
• Molecular Formula: C43H52N4O12
• Molecular Weight: 816.90 g/mol
• Exact Mass: 816.36
• IUPAC Name: 2-[[5-[(19S)-19-[4-(1-carboxypentylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]hexanoic acid
• SMILES: CCCCC(NC(=O)CCC(=O)Cc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)CCC(=O)NC(CCCC)C(=O)O)C(=O)O
• InChI: InChI=1S/C43H52N4O12/c1-5-9-11-32(40(53)54)44-35(49)16-14-25(48)19-24-13-15-31-27(20-24)26(7-3)28-22-47-34(38(28)46-31)21-30-29(39(47)52)23-58-42(57)43(30,8-4)59-37(51)18-17-36(50)45-33(41(55)56)12-10-6-2/h13,15,20-21,32-33H,5-12,14,16-19,22-23H2,1-4H3,(H,44,49)(H,45,50)(H,53,54)(H,55,56)/t32?,33?,43-/m0/s1
• InChIKey: IYRGHVNQEIRUER-YOTOZBBHSA-N
• XLogP: 4.38
• TPSA: 237.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.90
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(19S)-19-[4-(1-carboxypentylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]hexanoic acid?

The IUPAC name of 2-[[5-[(19S)-19-[4-(1-carboxypentylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]hexanoic acid (CID 118593593) is 2-[[5-[(19S)-19-[4-(1-carboxypentylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]hexanoic acid.

What is the SMILES notation for 2-[[5-[(19S)-19-[4-(1-carboxypentylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]hexanoic acid?

The canonical SMILES for 2-[[5-[(19S)-19-[4-(1-carboxypentylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]hexanoic acid is CCCCC(NC(=O)CCC(=O)Cc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)CCC(=O)NC(CCCC)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[5-[(19S)-19-[4-(1-carboxypentylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]hexanoic acid?

The InChIKey is IYRGHVNQEIRUER-YOTOZBBHSA-N. The full InChI is InChI=1S/C43H52N4O12/c1-5-9-11-32(40(53)54)44-35(49)16-14-25(48)19-24-13-15-31-27(20-24)26(7-3)28-22-47-34(38(28)46-31)21-30-29(39(47)52)23-58-42(57)43(30,8-4)59-37(51)18-17-36(50)45-33(41(55)56)12-10-6-2/h13,15,20-21,32-33H,5-12,14,16-19,22-23H2,1-4H3,(H,44,49)(H,45,50)(H,53,54)(H,55,56)/t32?,33?,43-/m0/s1.

What are the key properties of 2-[[5-[(19S)-19-[4-(1-carboxypentylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]hexanoic acid?

2-[[5-[(19S)-19-[4-(1-carboxypentylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]hexanoic acid has a molecular weight of 816.90 g/mol, XLogP of 4.38, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(19S)-19-[4-(1-carboxypentylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 118593593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).