(3R,9R,21R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacyclononacos-28-ene-3-carboxamide

C35H57N11O15S3 — CID 170074397

About (3R,9R,21R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacyclononacos-28-ene-3-carboxamide

(3R,9R,21R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacyclononacos-28-ene-3-carboxamide (PubChem CID 170074397) has the molecular formula C35H57N11O15S3 and a molecular weight of 968.10 g/mol. Its IUPAC name is (3R,9R,21R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacyclononacos-28-ene-3-carboxamide.

Molecular Properties

• Compound Name: (3R,9R,21R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacyclononacos-28-ene-3-carboxamide
• PubChem CID: 170074397
• Molecular Formula: C35H57N11O15S3
• Molecular Weight: 968.10 g/mol
• Exact Mass: 967.32
• IUPAC Name: (3R,9R,21R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacyclononacos-28-ene-3-carboxamide
• SMILES: NC(=O)COCC(=O)NCCOCCOCCOCCNC(=O)[C@@H]1CSC=CCC(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)N1
• InChI: InChI=1S/C35H57N11O15S3/c36-25(47)17-61-18-32(54)37-3-5-58-7-9-60-10-8-59-6-4-38-35(57)24-21-64-11-1-2-26(48)39-14-29(51)44-22(19-62)33(55)42-13-28(50)40-12-27(49)41-15-30(52)45-23(20-63)34(56)43-16-31(53)46-24/h1,11,22-24,62-63H,2-10,12-21H2,(H2,36,47)(H,37,54)(H,38,57)(H,39,48)(H,40,50)(H,41,49)(H,42,55)(H,43,56)(H,44,51)(H,45,52)(H,46,53)/t22-,23-,24-/m0/s1
• InChIKey: DHVDFFNXLNSTCM-HJOGWXRNSA-N
• XLogP: -7.68
• TPSA: 371.01 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.10
LogP ≤ 5	-7.68
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,9R,21R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacyclononacos-28-ene-3-carboxamide?

The IUPAC name of (3R,9R,21R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacyclononacos-28-ene-3-carboxamide (CID 170074397) is (3R,9R,21R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacyclononacos-28-ene-3-carboxamide.

What is the SMILES notation for (3R,9R,21R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacyclononacos-28-ene-3-carboxamide?

The canonical SMILES for (3R,9R,21R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacyclononacos-28-ene-3-carboxamide is NC(=O)COCC(=O)NCCOCCOCCOCCNC(=O)[C@@H]1CSC=CCC(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)N1.

What is the InChIKey of (3R,9R,21R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacyclononacos-28-ene-3-carboxamide?

The InChIKey is DHVDFFNXLNSTCM-HJOGWXRNSA-N. The full InChI is InChI=1S/C35H57N11O15S3/c36-25(47)17-61-18-32(54)37-3-5-58-7-9-60-10-8-59-6-4-38-35(57)24-21-64-11-1-2-26(48)39-14-29(51)44-22(19-62)33(55)42-13-28(50)40-12-27(49)41-15-30(52)45-23(20-63)34(56)43-16-31(53)46-24/h1,11,22-24,62-63H,2-10,12-21H2,(H2,36,47)(H,37,54)(H,38,57)(H,39,48)(H,40,50)(H,41,49)(H,42,55)(H,43,56)(H,44,51)(H,45,52)(H,46,53)/t22-,23-,24-/m0/s1.

What are the key properties of (3R,9R,21R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacyclononacos-28-ene-3-carboxamide?

(3R,9R,21R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacyclononacos-28-ene-3-carboxamide has a molecular weight of 968.10 g/mol, XLogP of -7.68, 19 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9R,21R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacyclononacos-28-ene-3-carboxamide is sourced from PubChem (CID 170074397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).