2-[3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-24-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid

C66H107N19O24S3 — CID 24812528

About 2-[3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-24-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid

2-[3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-24-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid (PubChem CID 24812528) has the molecular formula C66H107N19O24S3 and a molecular weight of 1646.89 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-24-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-24-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid
• PubChem CID: 24812528
• Molecular Formula: C66H107N19O24S3
• Molecular Weight: 1646.89 g/mol
• Exact Mass: 1645.69
• IUPAC Name: 2-[3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-24-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid
• SMILES: NC(=O)COCC(=O)NCCOCCOCCOCCNC(=O)C1CSCC(=O)NC(CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(Cc2ccccc2)C(=O)N1
• InChI: InChI=1S/C66H107N19O24S3/c67-50(86)36-109-37-53(89)71-13-23-106-25-27-108-28-26-107-24-14-72-60(100)49-40-112-41-54(90)75-44(9-4-5-11-70-52(88)32-82-15-17-83(33-56(93)94)19-21-85(35-58(97)98)22-20-84(18-16-82)34-57(95)96)61(101)79-47(38-110)64(104)77-43(10-6-12-73-66(68)69)59(99)74-31-51(87)76-46(30-55(91)92)63(103)80-48(39-111)65(105)78-45(62(102)81-49)29-42-7-2-1-3-8-42/h1-3,7-8,43-49,110-111H,4-6,9-41H2,(H2,67,86)(H,70,88)(H,71,89)(H,72,100)(H,74,99)(H,75,90)(H,76,87)(H,77,104)(H,78,105)(H,79,101)(H,80,103)(H,81,102)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H4,68,69,73)
• InChIKey: HZSZOANQZVYDMC-UHFFFAOYSA-N
• XLogP: -9.58
• TPSA: 626.67 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 28
• Rotatable Bonds: 40
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.89
LogP ≤ 5	-9.58
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-24-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid?

The IUPAC name of 2-[3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-24-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid (CID 24812528) is 2-[3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-24-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid.

What is the SMILES notation for 2-[3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-24-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid?

The canonical SMILES for 2-[3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-24-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid is NC(=O)COCC(=O)NCCOCCOCCOCCNC(=O)C1CSCC(=O)NC(CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(Cc2ccccc2)C(=O)N1.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-24-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid?

The InChIKey is HZSZOANQZVYDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H107N19O24S3/c67-50(86)36-109-37-53(89)71-13-23-106-25-27-108-28-26-107-24-14-72-60(100)49-40-112-41-54(90)75-44(9-4-5-11-70-52(88)32-82-15-17-83(33-56(93)94)19-21-85(35-58(97)98)22-20-84(18-16-82)34-57(95)96)61(101)79-47(38-110)64(104)77-43(10-6-12-73-66(68)69)59(99)74-31-51(87)76-46(30-55(91)92)63(103)80-48(39-111)65(105)78-45(62(102)81-49)29-42-7-2-1-3-8-42/h1-3,7-8,43-49,110-111H,4-6,9-41H2,(H2,67,86)(H,70,88)(H,71,89)(H,72,100)(H,74,99)(H,75,90)(H,76,87)(H,77,104)(H,78,105)(H,79,101)(H,80,103)(H,81,102)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H4,68,69,73).

What are the key properties of 2-[3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-24-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid?

2-[3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-24-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid has a molecular weight of 1646.89 g/mol, XLogP of -9.58, 40 rotatable bonds, 20 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-24-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid is sourced from PubChem (CID 24812528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).