2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide;2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]butyl]-10-methyl-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid

C74H126N20O21S3 — CID 172948248

About 2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide;2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]butyl]-10-methyl-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid

2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide;2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]butyl]-10-methyl-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (PubChem CID 172948248) has the molecular formula C74H126N20O21S3 and a molecular weight of 1728.14 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide;2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]butyl]-10-methyl-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide;2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]butyl]-10-methyl-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• PubChem CID: 172948248
• Molecular Formula: C74H126N20O21S3
• Molecular Weight: 1728.14 g/mol
• Exact Mass: 1726.86
• IUPAC Name: 2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide;2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]butyl]-10-methyl-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• SMILES: C/C(=N/O)C(C)(C)NCCC(CCNC(=O)CCCC(=O)NCCCC[C@@H]1NC(=O)CSC[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2)CCNC(C)(C)/C(C)=N\O.CC(=O)NCCOCCOCCOCCNC(=O)COCC(N)=O
• InChI: InChI=1S/C60H99N17O14S3.C14H27N3O7/c1-36-32-92-35-50(81)70-42(17-11-12-24-63-47(78)19-13-20-48(79)64-26-21-39(22-27-67-59(4,5)37(2)76-90)23-28-68-60(6,7)38(3)77-91)53(85)74-45-33-93-94-34-46(57(89)73-43(54(86)69-36)29-40-15-9-8-10-16-40)75-55(87)44(30-51(82)83)71-49(80)31-66-52(84)41(72-56(45)88)18-14-25-65-58(61)62;1-12(18)16-2-4-21-6-8-23-9-7-22-5-3-17-14(20)11-24-10-13(15)19/h8-10,15-16,36,39,41-46,67-68,90-91H,11-14,17-35H2,1-7H3,(H,63,78)(H,64,79)(H,66,84)(H,69,86)(H,70,81)(H,71,80)(H,72,88)(H,73,89)(H,74,85)(H,75,87)(H,82,83)(H4,61,62,65);2-11H2,1H3,(H2,15,19)(H,16,18)(H,17,20)/b76-37-,77-38-;/t36-,41+,42+,43+,44+,45+,46+;/m1./s1
• InChIKey: XTBKDHVMDUIQGM-ZLCVJGSSSA-N
• XLogP: -2.98
• TPSA: 620.15 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 28
• Rotatable Bonds: 46
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1728.14
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide;2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]butyl]-10-methyl-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The IUPAC name of 2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide;2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]butyl]-10-methyl-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (CID 172948248) is 2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide;2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]butyl]-10-methyl-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide;2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]butyl]-10-methyl-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide;2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]butyl]-10-methyl-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is C/C(=N/O)C(C)(C)NCCC(CCNC(=O)CCCC(=O)NCCCC[C@@H]1NC(=O)CSC[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2)CCNC(C)(C)/C(C)=N\O.CC(=O)NCCOCCOCCOCCNC(=O)COCC(N)=O.

What is the InChIKey of 2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide;2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]butyl]-10-methyl-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The InChIKey is XTBKDHVMDUIQGM-ZLCVJGSSSA-N. The full InChI is InChI=1S/C60H99N17O14S3.C14H27N3O7/c1-36-32-92-35-50(81)70-42(17-11-12-24-63-47(78)19-13-20-48(79)64-26-21-39(22-27-67-59(4,5)37(2)76-90)23-28-68-60(6,7)38(3)77-91)53(85)74-45-33-93-94-34-46(57(89)73-43(54(86)69-36)29-40-15-9-8-10-16-40)75-55(87)44(30-51(82)83)71-49(80)31-66-52(84)41(72-56(45)88)18-14-25-65-58(61)62;1-12(18)16-2-4-21-6-8-23-9-7-22-5-3-17-14(20)11-24-10-13(15)19/h8-10,15-16,36,39,41-46,67-68,90-91H,11-14,17-35H2,1-7H3,(H,63,78)(H,64,79)(H,66,84)(H,69,86)(H,70,81)(H,71,80)(H,72,88)(H,73,89)(H,74,85)(H,75,87)(H,82,83)(H4,61,62,65);2-11H2,1H3,(H2,15,19)(H,16,18)(H,17,20)/b76-37-,77-38-;/t36-,41+,42+,43+,44+,45+,46+;/m1./s1.

What are the key properties of 2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide;2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]butyl]-10-methyl-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide;2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]butyl]-10-methyl-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid has a molecular weight of 1728.14 g/mol, XLogP of -2.98, 46 rotatable bonds, 20 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetamide;2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]butyl]-10-methyl-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is sourced from PubChem (CID 172948248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).