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

C57H84IN15O18S3 — CID 89006749

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

2-[(3R,6S,9R,12S,18S,21R,24S)-3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[(3-iodobenzoyl)amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid (PubChem CID 89006749) has the molecular formula C57H84IN15O18S3 and a molecular weight of 1490.49 g/mol. Its IUPAC name is 2-[(3R,6S,9R,12S,18S,21R,24S)-3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[(3-iodobenzoyl)amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,6S,9R,12S,18S,21R,24S)-3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[(3-iodobenzoyl)amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid
• PubChem CID: 89006749
• Molecular Formula: C57H84IN15O18S3
• Molecular Weight: 1490.49 g/mol
• Exact Mass: 1489.43
• IUPAC Name: 2-[(3R,6S,9R,12S,18S,21R,24S)-3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[(3-iodobenzoyl)amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid
• SMILES: NC(=O)COCC(=O)NCCOCCOCCOCCNC(=O)[C@@H]1CSCC(=O)N[C@@H](CCCCNC(=O)c2cccc(I)c2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
• InChI: InChI=1S/C57H84IN15O18S3/c58-36-11-6-10-35(25-36)49(80)63-14-5-4-12-38-52(83)71-41(30-92)55(86)69-37(13-7-15-65-57(60)61)50(81)66-27-45(75)68-40(26-48(78)79)54(85)72-42(31-93)56(87)70-39(24-34-8-2-1-3-9-34)53(84)73-43(32-94-33-47(77)67-38)51(82)64-17-19-89-21-23-90-22-20-88-18-16-62-46(76)29-91-28-44(59)74/h1-3,6,8-11,25,37-43,92-93H,4-5,7,12-24,26-33H2,(H2,59,74)(H,62,76)(H,63,80)(H,64,82)(H,66,81)(H,67,77)(H,68,75)(H,69,86)(H,70,87)(H,71,83)(H,72,85)(H,73,84)(H,78,79)(H4,60,61,65)/t37-,38-,39-,40-,41-,42-,43-/m0/s1
• InChIKey: IUENLSCIMLNXAE-NKUVHBIJSA-N
• XLogP: -5.14
• TPSA: 501.81 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.49
LogP ≤ 5	-5.14
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	21

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,6S,9R,12S,18S,21R,24S)-3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[(3-iodobenzoyl)amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid (CID 89006749) is 2-[(3R,6S,9R,12S,18S,21R,24S)-3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[(3-iodobenzoyl)amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,6S,9R,12S,18S,21R,24S)-3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[(3-iodobenzoyl)amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid is NC(=O)COCC(=O)NCCOCCOCCOCCNC(=O)[C@@H]1CSCC(=O)N[C@@H](CCCCNC(=O)c2cccc(I)c2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1.

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

The InChIKey is IUENLSCIMLNXAE-NKUVHBIJSA-N. The full InChI is InChI=1S/C57H84IN15O18S3/c58-36-11-6-10-35(25-36)49(80)63-14-5-4-12-38-52(83)71-41(30-92)55(86)69-37(13-7-15-65-57(60)61)50(81)66-27-45(75)68-40(26-48(78)79)54(85)72-42(31-93)56(87)70-39(24-34-8-2-1-3-9-34)53(84)73-43(32-94-33-47(77)67-38)51(82)64-17-19-89-21-23-90-22-20-88-18-16-62-46(76)29-91-28-44(59)74/h1-3,6,8-11,25,37-43,92-93H,4-5,7,12-24,26-33H2,(H2,59,74)(H,62,76)(H,63,80)(H,64,82)(H,66,81)(H,67,77)(H,68,75)(H,69,86)(H,70,87)(H,71,83)(H,72,85)(H,73,84)(H,78,79)(H4,60,61,65)/t37-,38-,39-,40-,41-,42-,43-/m0/s1.

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

2-[(3R,6S,9R,12S,18S,21R,24S)-3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[(3-iodobenzoyl)amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid has a molecular weight of 1490.49 g/mol, XLogP of -5.14, 33 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S,9R,12S,18S,21R,24S)-3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-24-[4-[(3-iodobenzoyl)amino]butyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid is sourced from PubChem (CID 89006749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).