(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide

C108H157N17O33 — CID 160557655

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

(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide (PubChem CID 160557655) has the molecular formula C108H157N17O33 and a molecular weight of 2221.53 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-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide
• PubChem CID: 160557655
• Molecular Formula: C108H157N17O33
• Molecular Weight: 2221.53 g/mol
• Exact Mass: 2220.11
• IUPAC Name: (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide
• SMILES: CC(=O)N[C@H](C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(CO)c(OCC(=O)CCCCOCCOCCOCCCNC(=O)CCN2C(=O)C=CC2=O)c1)C(C)C.CC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)c(OCC(=O)CCCCCC(=O)CCN2C(=O)C=CC2=O)c1)C(C)C.CC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)c(OCCOCCNC(=O)CCN2C(=O)C=CC2=O)c1)C(C)C
• InChI: InChI=1S/C41H62N6O13.C35H49N5O10.C32H46N6O10/c1-28(2)39(45-29(3)49)34(51)24-30(8-6-15-44-41(42)56)40(55)46-32-11-10-31(26-48)35(25-32)60-27-33(50)9-4-5-18-57-20-22-59-23-21-58-19-7-16-43-36(52)14-17-47-37(53)12-13-38(47)54;1-22(2)33(38-23(3)42)29(45)18-24(8-7-16-37-35(36)49)34(48)39-26-12-11-25(20-41)30(19-26)50-21-28(44)10-6-4-5-9-27(43)15-17-40-31(46)13-14-32(40)47;1-20(2)30(36-21(3)40)25(41)17-22(5-4-11-35-32(33)46)31(45)37-24-7-6-23(19-39)26(18-24)48-16-15-47-14-12-34-27(42)10-13-38-28(43)8-9-29(38)44/h10-13,25,28,30,39,48H,4-9,14-24,26-27H2,1-3H3,(H,43,52)(H,45,49)(H,46,55)(H3,42,44,56);11-14,19,22,24,33,41H,4-10,15-18,20-21H2,1-3H3,(H,38,42)(H,39,48)(H3,36,37,49);6-9,18,20,22,30,39H,4-5,10-17,19H2,1-3H3,(H,34,42)(H,36,40)(H,37,45)(H3,33,35,46)/t30?,39-;24-,33+;22-,30+/m011/s1
• InChIKey: QYWXUCXCRYXIFB-YJMNRFDJSA-N
• XLogP: 3.50
• TPSA: 738.02 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 33
• Rotatable Bonds: 79
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2221.53
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'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-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide?

The IUPAC name of (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide (CID 160557655) is (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide.

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-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide is CC(=O)N[C@H](C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(CO)c(OCC(=O)CCCCOCCOCCOCCCNC(=O)CCN2C(=O)C=CC2=O)c1)C(C)C.CC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)c(OCC(=O)CCCCCC(=O)CCN2C(=O)C=CC2=O)c1)C(C)C.CC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)c(OCCOCCNC(=O)CCN2C(=O)C=CC2=O)c1)C(C)C.

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-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide?

The InChIKey is QYWXUCXCRYXIFB-YJMNRFDJSA-N. The full InChI is InChI=1S/C41H62N6O13.C35H49N5O10.C32H46N6O10/c1-28(2)39(45-29(3)49)34(51)24-30(8-6-15-44-41(42)56)40(55)46-32-11-10-31(26-48)35(25-32)60-27-33(50)9-4-5-18-57-20-22-59-23-21-58-19-7-16-43-36(52)14-17-47-37(53)12-13-38(47)54;1-22(2)33(38-23(3)42)29(45)18-24(8-7-16-37-35(36)49)34(48)39-26-12-11-25(20-41)30(19-26)50-21-28(44)10-6-4-5-9-27(43)15-17-40-31(46)13-14-32(40)47;1-20(2)30(36-21(3)40)25(41)17-22(5-4-11-35-32(33)46)31(45)37-24-7-6-23(19-39)26(18-24)48-16-15-47-14-12-34-27(42)10-13-38-28(43)8-9-29(38)44/h10-13,25,28,30,39,48H,4-9,14-24,26-27H2,1-3H3,(H,43,52)(H,45,49)(H,46,55)(H3,42,44,56);11-14,19,22,24,33,41H,4-10,15-18,20-21H2,1-3H3,(H,38,42)(H,39,48)(H3,36,37,49);6-9,18,20,22,30,39H,4-5,10-17,19H2,1-3H3,(H,34,42)(H,36,40)(H,37,45)(H3,33,35,46)/t30?,39-;24-,33+;22-,30+/m011/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-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide?

(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[10-(2,5-dioxopyrrol-1-yl)-2,8-dioxodecoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide has a molecular weight of 2221.53 g/mol, XLogP of 3.50, 79 rotatable bonds, 17 hydrogen bond donors, and 33 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-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-[3-[6-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]-2-oxohexoxy]-4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide is sourced from PubChem (CID 160557655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).