[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-ethyl-N-methylcarbamate;[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-ethyl-N-[2-(2-hydroxyethoxy)ethyl]carbamate;2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl N-[(3S)-2-methyl-4-oxohexan-3-yl]carbamate

C71H92ClN11O17S — CID 159981719

About [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-ethyl-N-methylcarbamate;[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-ethyl-N-[2-(2-hydroxyethoxy)ethyl]carbamate;2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl N-[(3S)-2-methyl-4-oxohexan-3-yl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-ethyl-N-methylcarbamate;[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-ethyl-N-[2-(2-hydroxyethoxy)ethyl]carbamate;2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl N-[(3S)-2-methyl-4-oxohexan-3-yl]carbamate (PubChem CID 159981719) has the molecular formula C71H92ClN11O17S and a molecular weight of 1439.10 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-ethyl-N-methylcarbamate;[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-ethyl-N-[2-(2-hydroxyethoxy)ethyl]carbamate;2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl N-[(3S)-2-methyl-4-oxohexan-3-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-ethyl-N-methylcarbamate;[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-ethyl-N-[2-(2-hydroxyethoxy)ethyl]carbamate;2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl N-[(3S)-2-methyl-4-oxohexan-3-yl]carbamate
• PubChem CID: 159981719
• Molecular Formula: C71H92ClN11O17S
• Molecular Weight: 1439.10 g/mol
• Exact Mass: 1437.61
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-ethyl-N-methylcarbamate;[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-ethyl-N-[2-(2-hydroxyethoxy)ethyl]carbamate;2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl N-[(3S)-2-methyl-4-oxohexan-3-yl]carbamate
• SMILES: CCC(=O)[C@@H](NC(=O)OCCOCCN1C(=O)CC(SC)C1=O)C(C)C.CCN(C)C(=O)OCc1ccc(NC(=O)[C@@H](C)CCCNC(N)=O)cc1.CCN(CCOCCO)C(=O)Oc1cc2c(c3c(C)cccc13)[C@H](CCl)CN2C(=O)c1cn2cc(NC(=O)c3ccc(O)cc3)ccc2n1
• InChI: InChI=1S/C36H36ClN5O7.C18H28N4O4.C17H28N2O6S/c1-3-40(13-15-48-16-14-43)36(47)49-30-17-29-33(32-22(2)5-4-6-27(30)32)24(18-37)19-42(29)35(46)28-21-41-20-25(9-12-31(41)39-28)38-34(45)23-7-10-26(44)11-8-23;1-4-22(3)18(25)26-12-14-7-9-15(10-8-14)21-16(23)13(2)6-5-11-20-17(19)24;1-5-12(20)15(11(2)3)18-17(23)25-9-8-24-7-6-19-14(21)10-13(26-4)16(19)22/h4-12,17,20-21,24,43-44H,3,13-16,18-19H2,1-2H3,(H,38,45);7-10,13H,4-6,11-12H2,1-3H3,(H,21,23)(H3,19,20,24);11,13,15H,5-10H2,1-4H3,(H,18,23)/t24-;13-;13?,15-/m100/s1
• InChIKey: OFVVWEXWZOASIU-COUGPTFGSA-N
• XLogP: 9.09
• TPSA: 361.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1439.10
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-ethyl-N-methylcarbamate;[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-ethyl-N-[2-(2-hydroxyethoxy)ethyl]carbamate;2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl N-[(3S)-2-methyl-4-oxohexan-3-yl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-ethyl-N-methylcarbamate;[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-ethyl-N-[2-(2-hydroxyethoxy)ethyl]carbamate;2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl N-[(3S)-2-methyl-4-oxohexan-3-yl]carbamate (CID 159981719) is [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-ethyl-N-methylcarbamate;[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-ethyl-N-[2-(2-hydroxyethoxy)ethyl]carbamate;2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl N-[(3S)-2-methyl-4-oxohexan-3-yl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-ethyl-N-methylcarbamate;[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-ethyl-N-[2-(2-hydroxyethoxy)ethyl]carbamate;2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl N-[(3S)-2-methyl-4-oxohexan-3-yl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-ethyl-N-methylcarbamate;[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-ethyl-N-[2-(2-hydroxyethoxy)ethyl]carbamate;2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl N-[(3S)-2-methyl-4-oxohexan-3-yl]carbamate is CCC(=O)[C@@H](NC(=O)OCCOCCN1C(=O)CC(SC)C1=O)C(C)C.CCN(C)C(=O)OCc1ccc(NC(=O)[C@@H](C)CCCNC(N)=O)cc1.CCN(CCOCCO)C(=O)Oc1cc2c(c3c(C)cccc13)[C@H](CCl)CN2C(=O)c1cn2cc(NC(=O)c3ccc(O)cc3)ccc2n1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-ethyl-N-methylcarbamate;[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-ethyl-N-[2-(2-hydroxyethoxy)ethyl]carbamate;2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl N-[(3S)-2-methyl-4-oxohexan-3-yl]carbamate?

The InChIKey is OFVVWEXWZOASIU-COUGPTFGSA-N. The full InChI is InChI=1S/C36H36ClN5O7.C18H28N4O4.C17H28N2O6S/c1-3-40(13-15-48-16-14-43)36(47)49-30-17-29-33(32-22(2)5-4-6-27(30)32)24(18-37)19-42(29)35(46)28-21-41-20-25(9-12-31(41)39-28)38-34(45)23-7-10-26(44)11-8-23;1-4-22(3)18(25)26-12-14-7-9-15(10-8-14)21-16(23)13(2)6-5-11-20-17(19)24;1-5-12(20)15(11(2)3)18-17(23)25-9-8-24-7-6-19-14(21)10-13(26-4)16(19)22/h4-12,17,20-21,24,43-44H,3,13-16,18-19H2,1-2H3,(H,38,45);7-10,13H,4-6,11-12H2,1-3H3,(H,21,23)(H3,19,20,24);11,13,15H,5-10H2,1-4H3,(H,18,23)/t24-;13-;13?,15-/m100/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-ethyl-N-methylcarbamate;[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-ethyl-N-[2-(2-hydroxyethoxy)ethyl]carbamate;2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl N-[(3S)-2-methyl-4-oxohexan-3-yl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-ethyl-N-methylcarbamate;[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-ethyl-N-[2-(2-hydroxyethoxy)ethyl]carbamate;2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl N-[(3S)-2-methyl-4-oxohexan-3-yl]carbamate has a molecular weight of 1439.10 g/mol, XLogP of 9.09, 31 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-ethyl-N-methylcarbamate;[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-ethyl-N-[2-(2-hydroxyethoxy)ethyl]carbamate;2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl N-[(3S)-2-methyl-4-oxohexan-3-yl]carbamate is sourced from PubChem (CID 159981719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).