[(19S)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[[(2S)-1-[(2S)-4-amino-2-[[2-[2-[2-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylbutanoate

C52H76N12O11 — CID 174300505

About [(19S)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[[(2S)-1-[(2S)-4-amino-2-[[2-[2-[2-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylbutanoate

[(19S)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[[(2S)-1-[(2S)-4-amino-2-[[2-[2-[2-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylbutanoate (PubChem CID 174300505) has the molecular formula C52H76N12O11 and a molecular weight of 1045.25 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[[(2S)-1-[(2S)-4-amino-2-[[2-[2-[2-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [(19S)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[[(2S)-1-[(2S)-4-amino-2-[[2-[2-[2-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylbutanoate
• PubChem CID: 174300505
• Molecular Formula: C52H76N12O11
• Molecular Weight: 1045.25 g/mol
• Exact Mass: 1044.58
• IUPAC Name: [(19S)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[[(2S)-1-[(2S)-4-amino-2-[[2-[2-[2-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylbutanoate
• SMILES: CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)[C@@H](NC(O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)CN(C)CCN(C)CCN(C)CCNC(=O)CCCC(=O)NN)C(C)C
• InChI: InChI=1S/C52H76N12O11/c1-8-32-33-14-10-11-15-37(33)57-46-34(32)28-64-40(46)26-36-35(48(64)70)30-74-51(73)52(36,9-2)75-50(72)45(31(3)4)58-47(69)39-16-13-20-63(39)49(71)38(27-41(53)65)56-44(68)29-62(7)25-24-61(6)23-22-60(5)21-19-55-42(66)17-12-18-43(67)59-54/h10-11,14-15,26,31,38-39,45,47,58,69H,8-9,12-13,16-25,27-30,54H2,1-7H3,(H2,53,65)(H,55,66)(H,56,68)(H,59,67)/t38-,39-,45-,47?,52-/m0/s1
• InChIKey: VWEOGAXGMCAZDV-NFROALLRSA-N
• XLogP: -0.45
• TPSA: 306.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.25
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[[(2S)-1-[(2S)-4-amino-2-[[2-[2-[2-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylbutanoate?

The IUPAC name of [(19S)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[[(2S)-1-[(2S)-4-amino-2-[[2-[2-[2-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylbutanoate (CID 174300505) is [(19S)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[[(2S)-1-[(2S)-4-amino-2-[[2-[2-[2-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylbutanoate.

What is the SMILES notation for [(19S)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[[(2S)-1-[(2S)-4-amino-2-[[2-[2-[2-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylbutanoate?

The canonical SMILES for [(19S)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[[(2S)-1-[(2S)-4-amino-2-[[2-[2-[2-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylbutanoate is CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)[C@@H](NC(O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)CN(C)CCN(C)CCN(C)CCNC(=O)CCCC(=O)NN)C(C)C.

What is the InChIKey of [(19S)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[[(2S)-1-[(2S)-4-amino-2-[[2-[2-[2-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylbutanoate?

The InChIKey is VWEOGAXGMCAZDV-NFROALLRSA-N. The full InChI is InChI=1S/C52H76N12O11/c1-8-32-33-14-10-11-15-37(33)57-46-34(32)28-64-40(46)26-36-35(48(64)70)30-74-51(73)52(36,9-2)75-50(72)45(31(3)4)58-47(69)39-16-13-20-63(39)49(71)38(27-41(53)65)56-44(68)29-62(7)25-24-61(6)23-22-60(5)21-19-55-42(66)17-12-18-43(67)59-54/h10-11,14-15,26,31,38-39,45,47,58,69H,8-9,12-13,16-25,27-30,54H2,1-7H3,(H2,53,65)(H,55,66)(H,56,68)(H,59,67)/t38-,39-,45-,47?,52-/m0/s1.

What are the key properties of [(19S)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[[(2S)-1-[(2S)-4-amino-2-[[2-[2-[2-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylbutanoate?

[(19S)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[[(2S)-1-[(2S)-4-amino-2-[[2-[2-[2-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylbutanoate has a molecular weight of 1045.25 g/mol, XLogP of -0.45, 27 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[[(2S)-1-[(2S)-4-amino-2-[[2-[2-[2-[2-[(5-hydrazinyl-5-oxopentanoyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-3-methylbutanoate is sourced from PubChem (CID 174300505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).