[4-[[(2R,5S)-10-amino-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4,10-dioxodecanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid;[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C124H169N17O34 — CID 161150267

About [4-[[(2R,5S)-10-amino-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4,10-dioxodecanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid;[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

[4-[[(2R,5S)-10-amino-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4,10-dioxodecanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid;[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 161150267) has the molecular formula C124H169N17O34 and a molecular weight of 2441.80 g/mol. Its IUPAC name is [4-[[(2R,5S)-10-amino-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4,10-dioxodecanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid;[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-10-amino-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4,10-dioxodecanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid;[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 161150267
• Molecular Formula: C124H169N17O34
• Molecular Weight: 2441.80 g/mol
• Exact Mass: 2440.20
• IUPAC Name: [4-[[(2R,5S)-10-amino-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4,10-dioxodecanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid;[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](CCCCC(N)=O)NC(=O)CCN2C(=O)C=CC2=O)cc1.CC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](CO)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1.CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCC(=O)O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.C[C@H](CC(=O)[C@H](C)NC(=O)CCN1C(=O)C=CC1=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C33H46N6O9.C33H45N3O9.C32H45N5O9.C26H33N3O7/c1-33(2,3)31(46)48-20-21-10-12-23(13-11-21)37-30(45)22(7-6-17-36-32(35)47)19-25(40)24(8-4-5-9-26(34)41)38-27(42)16-18-39-28(43)14-15-29(39)44;1-21(2)30(35-26(38)9-7-6-8-18-36-27(39)15-16-28(36)40)25(37)19-23(12-17-29(41)42)31(43)34-24-13-10-22(11-14-24)20-45-32(44)33(3,4)5;1-32(2,3)30(44)46-20-21-10-12-23(13-11-21)35-29(43)22(8-7-16-34-31(33)45)18-25(39)24(19-38)36-26(40)9-5-4-6-17-37-27(41)14-15-28(37)42;1-16(14-20(30)17(2)27-21(31)12-13-29-22(32)10-11-23(29)33)24(34)28-19-8-6-18(7-9-19)15-36-25(35)26(3,4)5/h10-15,22,24H,4-9,16-20H2,1-3H3,(H2,34,41)(H,37,45)(H,38,42)(H3,35,36,47);10-11,13-16,21,23,30H,6-9,12,17-20H2,1-5H3,(H,34,43)(H,35,38)(H,41,42);10-15,22,24,38H,4-9,16-20H2,1-3H3,(H,35,43)(H,36,40)(H3,33,34,45);6-11,16-17H,12-15H2,1-5H3,(H,27,31)(H,28,34)/t22-,24+;23-,30+;22-,24+;16-,17+/m1111/s1
• InChIKey: UOOWTNPZFXFWLO-CQVJRNEVSA-N
• XLogP: 9.19
• TPSA: 766.66 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 33
• Rotatable Bonds: 68
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2441.80
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	33

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 [4-[[(2R,5S)-10-amino-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4,10-dioxodecanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid;[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[[(2R,5S)-10-amino-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4,10-dioxodecanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid;[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 161150267) is [4-[[(2R,5S)-10-amino-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4,10-dioxodecanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid;[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[[(2R,5S)-10-amino-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4,10-dioxodecanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid;[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[[(2R,5S)-10-amino-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4,10-dioxodecanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid;[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](CCCCC(N)=O)NC(=O)CCN2C(=O)C=CC2=O)cc1.CC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](CO)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1.CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCC(=O)O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.C[C@H](CC(=O)[C@H](C)NC(=O)CCN1C(=O)C=CC1=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.

What is the InChIKey of [4-[[(2R,5S)-10-amino-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4,10-dioxodecanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid;[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is UOOWTNPZFXFWLO-CQVJRNEVSA-N. The full InChI is InChI=1S/C33H46N6O9.C33H45N3O9.C32H45N5O9.C26H33N3O7/c1-33(2,3)31(46)48-20-21-10-12-23(13-11-21)37-30(45)22(7-6-17-36-32(35)47)19-25(40)24(8-4-5-9-26(34)41)38-27(42)16-18-39-28(43)14-15-29(39)44;1-21(2)30(35-26(38)9-7-6-8-18-36-27(39)15-16-28(36)40)25(37)19-23(12-17-29(41)42)31(43)34-24-13-10-22(11-14-24)20-45-32(44)33(3,4)5;1-32(2,3)30(44)46-20-21-10-12-23(13-11-21)35-29(43)22(8-7-16-34-31(33)45)18-25(39)24(19-38)36-26(40)9-5-4-6-17-37-27(41)14-15-28(37)42;1-16(14-20(30)17(2)27-21(31)12-13-29-22(32)10-11-23(29)33)24(34)28-19-8-6-18(7-9-19)15-36-25(35)26(3,4)5/h10-15,22,24H,4-9,16-20H2,1-3H3,(H2,34,41)(H,37,45)(H,38,42)(H3,35,36,47);10-11,13-16,21,23,30H,6-9,12,17-20H2,1-5H3,(H,34,43)(H,35,38)(H,41,42);10-15,22,24,38H,4-9,16-20H2,1-3H3,(H,35,43)(H,36,40)(H3,33,34,45);6-11,16-17H,12-15H2,1-5H3,(H,27,31)(H,28,34)/t22-,24+;23-,30+;22-,24+;16-,17+/m1111/s1.

What are the key properties of [4-[[(2R,5S)-10-amino-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4,10-dioxodecanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid;[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

[4-[[(2R,5S)-10-amino-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4,10-dioxodecanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid;[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 2441.80 g/mol, XLogP of 9.19, 68 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-10-amino-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4,10-dioxodecanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid;[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 161150267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).