(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(methoxymethyl)phenyl]-6-methyl-4-oxoheptanamide;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C126H186N20O39 — CID 159908521

About (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(methoxymethyl)phenyl]-6-methyl-4-oxoheptanamide;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(methoxymethyl)phenyl]-6-methyl-4-oxoheptanamide;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 159908521) has the molecular formula C126H186N20O39 and a molecular weight of 2604.97 g/mol. Its IUPAC name is (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(methoxymethyl)phenyl]-6-methyl-4-oxoheptanamide;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(methoxymethyl)phenyl]-6-methyl-4-oxoheptanamide;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 159908521
• Molecular Formula: C126H186N20O39
• Molecular Weight: 2604.97 g/mol
• Exact Mass: 2603.32
• IUPAC Name: (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(methoxymethyl)phenyl]-6-methyl-4-oxoheptanamide;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: COC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(C)=O)C(C)C)cc1OCC(=O)CCCCCC(=O)CCN1C(=O)C=CC1=O.COC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(C)=O)C(C)C)cc1OCC(=O)CCCCOCCOCCOCCCNC(=O)CCN1C(=O)C=CC1=O.COCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(C)=O)C(C)C)cc1OCC(=O)CCCCCC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C48H74N8O16.C42H61N7O13.C36H51N5O10/c1-33(2)44(52-34(3)57)39(59)29-35(11-9-18-51-46(49)64)45(63)53-37-14-13-36(31-72-48(66)55(5)22-21-54(4)47(65)67-6)40(30-37)71-32-38(58)12-7-8-23-68-25-27-70-28-26-69-24-10-19-50-41(60)17-20-56-42(61)15-16-43(56)62;1-27(2)38(45-28(3)50)34(53)23-29(11-10-19-44-40(43)57)39(56)46-31-15-14-30(25-62-42(59)48(5)22-21-47(4)41(58)60-6)35(24-31)61-26-33(52)13-9-7-8-12-32(51)18-20-49-36(54)16-17-37(49)55;1-23(2)34(39-24(3)42)30(45)19-25(9-8-17-38-36(37)49)35(48)40-27-13-12-26(21-50-4)31(20-27)51-22-29(44)11-7-5-6-10-28(43)16-18-41-32(46)14-15-33(41)47/h13-16,30,33,35,44H,7-12,17-29,31-32H2,1-6H3,(H,50,60)(H,52,57)(H,53,63)(H3,49,51,64);14-17,24,27,29,38H,7-13,18-23,25-26H2,1-6H3,(H,45,50)(H,46,56)(H3,43,44,57);12-15,20,23,25,34H,5-11,16-19,21-22H2,1-4H3,(H,39,42)(H,40,48)(H3,37,38,49)/t35-,44+;29-,38+;25-,34+/m111/s1
• InChIKey: NWWOOHASHSCHER-CUDMOJAWSA-N
• XLogP: 7.66
• TPSA: 800.53 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 39
• Rotatable Bonds: 90
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2604.97
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(methoxymethyl)phenyl]-6-methyl-4-oxoheptanamide;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(methoxymethyl)phenyl]-6-methyl-4-oxoheptanamide;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 159908521) is (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(methoxymethyl)phenyl]-6-methyl-4-oxoheptanamide;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(methoxymethyl)phenyl]-6-methyl-4-oxoheptanamide;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(methoxymethyl)phenyl]-6-methyl-4-oxoheptanamide;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is COC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(C)=O)C(C)C)cc1OCC(=O)CCCCCC(=O)CCN1C(=O)C=CC1=O.COC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(C)=O)C(C)C)cc1OCC(=O)CCCCOCCOCCOCCCNC(=O)CCN1C(=O)C=CC1=O.COCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(C)=O)C(C)C)cc1OCC(=O)CCCCCC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(methoxymethyl)phenyl]-6-methyl-4-oxoheptanamide;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is NWWOOHASHSCHER-CUDMOJAWSA-N. The full InChI is InChI=1S/C48H74N8O16.C42H61N7O13.C36H51N5O10/c1-33(2)44(52-34(3)57)39(59)29-35(11-9-18-51-46(49)64)45(63)53-37-14-13-36(31-72-48(66)55(5)22-21-54(4)47(65)67-6)40(30-37)71-32-38(58)12-7-8-23-68-25-27-70-28-26-69-24-10-19-50-41(60)17-20-56-42(61)15-16-43(56)62;1-27(2)38(45-28(3)50)34(53)23-29(11-10-19-44-40(43)57)39(56)46-31-15-14-30(25-62-42(59)48(5)22-21-47(4)41(58)60-6)35(24-31)61-26-33(52)13-9-7-8-12-32(51)18-20-49-36(54)16-17-37(49)55;1-23(2)34(39-24(3)42)30(45)19-25(9-8-17-38-36(37)49)35(48)40-27-13-12-26(21-50-4)31(20-27)51-22-29(44)11-7-5-6-10-28(43)16-18-41-32(46)14-15-33(41)47/h13-16,30,33,35,44H,7-12,17-29,31-32H2,1-6H3,(H,50,60)(H,52,57)(H,53,63)(H3,49,51,64);14-17,24,27,29,38H,7-13,18-23,25-26H2,1-6H3,(H,45,50)(H,46,56)(H3,43,44,57);12-15,20,23,25,34H,5-11,16-19,21-22H2,1-4H3,(H,39,42)(H,40,48)(H3,37,38,49)/t35-,44+;29-,38+;25-,34+/m111/s1.

What are the key properties of (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(methoxymethyl)phenyl]-6-methyl-4-oxoheptanamide;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(methoxymethyl)phenyl]-6-methyl-4-oxoheptanamide;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 2604.97 g/mol, XLogP of 7.66, 90 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(methoxymethyl)phenyl]-6-methyl-4-oxoheptanamide;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;methyl N-[2-[[4-[[(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-2-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 159908521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).