2-[(5S,8R,11R,17S,20R,23R,26R)-23-benzyl-5-[4-[[2-[5-[2-[2-[2-[2-(5-butylsulfanyl-4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]acetyl]amino]butyl]-26-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21,24-octaoxo-8,20-bis(sulfanylmethyl)-1-thia-4,7,13,19,25-pentazacycloheptacos-17-yl]acetic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[(5S,8R,11R,17S,20R,23R,26R)-23-benzyl-5-[4-[[2-[5-[2-[2-[2-[2-(5-butylsulfanyl-4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]acetyl]amino]butyl]-26-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21,24-octaoxo-8,20-bis(sulfanylmethyl)-1-thia-4,7,13,19,25-pentazacycloheptacos-17-yl]acetic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[(5S,8R,11R,17S,20R,23R,26R)-23-benzyl-5-[4-[[2-[5-[2-[2-[2-[2-(5-butylsulfanyl-4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]acetyl]amino]butyl]-26-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21,24-octaoxo-8,20-bis(sulfanylmethyl)-1-thia-4,7,13,19,25-pentazacycloheptacos-17-yl]acetic acid

2-[(5S,8R,11R,17S,20R,23R,26R)-23-benzyl-5-[4-[[2-[5-[2-[2-[2-[2-(5-butylsulfanyl-4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]acetyl]amino]butyl]-26-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21,24-octaoxo-8,20-bis(sulfanylmethyl)-1-thia-4,7,13,19,25-pentazacycloheptacos-17-yl]acetic acid (PubChem CID 59615636) has the molecular formula C65H104N10O20S4 and a molecular weight of 1473.86 g/mol. Its IUPAC name is 2-[(5S,8R,11R,17S,20R,23R,26R)-23-benzyl-5-[4-[[2-[5-[2-[2-[2-[2-(5-butylsulfanyl-4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]acetyl]amino]butyl]-26-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21,24-octaoxo-8,20-bis(sulfanylmethyl)-1-thia-4,7,13,19,25-pentazacycloheptacos-17-yl]acetic acid.

Molecular Properties

Compound Name	2-[(5S,8R,11R,17S,20R,23R,26R)-23-benzyl-5-[4-[[2-[5-[2-[2-[2-[2-(5-butylsulfanyl-4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]acetyl]amino]butyl]-26-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21,24-octaoxo-8,20-bis(sulfanylmethyl)-1-thia-4,7,13,19,25-pentazacycloheptacos-17-yl]acetic acid
PubChem CID	59615636
Molecular Formula	C65H104N10O20S4
Molecular Weight	1473.86 g/mol
Exact Mass	1472.63
IUPAC Name	2-[(5S,8R,11R,17S,20R,23R,26R)-23-benzyl-5-[4-[[2-[5-[2-[2-[2-[2-(5-butylsulfanyl-4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]acetyl]amino]butyl]-26-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21,24-octaoxo-8,20-bis(sulfanylmethyl)-1-thia-4,7,13,19,25-pentazacycloheptacos-17-yl]acetic acid
SMILES	CCCCSCC(=O)CCCOCCOCCOCCOCCOCCCC(=O)COCC(=O)NCCCC[C@@H]1NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)CC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)CC(=O)CNC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CS)NC1=O
InChI	InChI=1S/C65H104N10O20S4/c1-2-3-30-98-41-49(77)16-11-21-91-23-25-93-27-29-94-28-26-92-24-22-90-20-10-15-48(76)37-95-38-57(81)69-18-8-7-17-51-64(89)74-53(40-97)55(79)33-45(14-9-19-70-65(67)68)61(86)71-36-50(78)32-47(35-59(83)84)63(88)73-52(39-96)56(80)34-46(31-44-12-5-4-6-13-44)62(87)75-54(60(66)85)42-99-43-58(82)72-51/h4-6,12-13,45-47,51-54,96-97H,2-3,7-11,14-43H2,1H3,(H2,66,85)(H,69,81)(H,71,86)(H,72,82)(H,73,88)(H,74,89)(H,75,87)(H,83,84)(H4,67,68,70)/t45-,46-,47+,51+,52+,53+,54+/m1/s1
InChIKey	FTJBNKXLDCSTRG-ATCSRPHKSA-N
XLogP	0.25
TPSA	460.12 Å²
H-Bond Donors	12
H-Bond Acceptors	24
Rotatable Bonds	45
Heavy Atoms	99
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1473.86
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

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'}

Analyze 2-[(5S,8R,11R,17S,20R,23R,26R)-23-benzyl-5-[4-[[2-[5-[2-[2-[2-[2-(5-butylsulfanyl-4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]acetyl]amino]butyl]-26-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21,24-octaoxo-8,20-bis(sulfanylmethyl)-1-thia-4,7,13,19,25-pentazacycloheptacos-17-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,8R,11R,17S,20R,23R,26R)-23-benzyl-5-[4-[[2-[5-[2-[2-[2-[2-(5-butylsulfanyl-4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]acetyl]amino]butyl]-26-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21,24-octaoxo-8,20-bis(sulfanylmethyl)-1-thia-4,7,13,19,25-pentazacycloheptacos-17-yl]acetic acid?

The IUPAC name of 2-[(5S,8R,11R,17S,20R,23R,26R)-23-benzyl-5-[4-[[2-[5-[2-[2-[2-[2-(5-butylsulfanyl-4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]acetyl]amino]butyl]-26-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21,24-octaoxo-8,20-bis(sulfanylmethyl)-1-thia-4,7,13,19,25-pentazacycloheptacos-17-yl]acetic acid (CID 59615636) is 2-[(5S,8R,11R,17S,20R,23R,26R)-23-benzyl-5-[4-[[2-[5-[2-[2-[2-[2-(5-butylsulfanyl-4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]acetyl]amino]butyl]-26-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21,24-octaoxo-8,20-bis(sulfanylmethyl)-1-thia-4,7,13,19,25-pentazacycloheptacos-17-yl]acetic acid.

What is the SMILES notation for 2-[(5S,8R,11R,17S,20R,23R,26R)-23-benzyl-5-[4-[[2-[5-[2-[2-[2-[2-(5-butylsulfanyl-4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]acetyl]amino]butyl]-26-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21,24-octaoxo-8,20-bis(sulfanylmethyl)-1-thia-4,7,13,19,25-pentazacycloheptacos-17-yl]acetic acid?

The canonical SMILES for 2-[(5S,8R,11R,17S,20R,23R,26R)-23-benzyl-5-[4-[[2-[5-[2-[2-[2-[2-(5-butylsulfanyl-4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]acetyl]amino]butyl]-26-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21,24-octaoxo-8,20-bis(sulfanylmethyl)-1-thia-4,7,13,19,25-pentazacycloheptacos-17-yl]acetic acid is CCCCSCC(=O)CCCOCCOCCOCCOCCOCCCC(=O)COCC(=O)NCCCC[C@@H]1NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)CC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)CC(=O)CNC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CS)NC1=O.

What is the InChIKey of 2-[(5S,8R,11R,17S,20R,23R,26R)-23-benzyl-5-[4-[[2-[5-[2-[2-[2-[2-(5-butylsulfanyl-4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]acetyl]amino]butyl]-26-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21,24-octaoxo-8,20-bis(sulfanylmethyl)-1-thia-4,7,13,19,25-pentazacycloheptacos-17-yl]acetic acid?

The InChIKey is FTJBNKXLDCSTRG-ATCSRPHKSA-N. The full InChI is InChI=1S/C65H104N10O20S4/c1-2-3-30-98-41-49(77)16-11-21-91-23-25-93-27-29-94-28-26-92-24-22-90-20-10-15-48(76)37-95-38-57(81)69-18-8-7-17-51-64(89)74-53(40-97)55(79)33-45(14-9-19-70-65(67)68)61(86)71-36-50(78)32-47(35-59(83)84)63(88)73-52(39-96)56(80)34-46(31-44-12-5-4-6-13-44)62(87)75-54(60(66)85)42-99-43-58(82)72-51/h4-6,12-13,45-47,51-54,96-97H,2-3,7-11,14-43H2,1H3,(H2,66,85)(H,69,81)(H,71,86)(H,72,82)(H,73,88)(H,74,89)(H,75,87)(H,83,84)(H4,67,68,70)/t45-,46-,47+,51+,52+,53+,54+/m1/s1.

What are the key properties of 2-[(5S,8R,11R,17S,20R,23R,26R)-23-benzyl-5-[4-[[2-[5-[2-[2-[2-[2-(5-butylsulfanyl-4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]acetyl]amino]butyl]-26-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21,24-octaoxo-8,20-bis(sulfanylmethyl)-1-thia-4,7,13,19,25-pentazacycloheptacos-17-yl]acetic acid?

Where does this data come from?

All data for 2-[(5S,8R,11R,17S,20R,23R,26R)-23-benzyl-5-[4-[[2-[5-[2-[2-[2-[2-(5-butylsulfanyl-4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]acetyl]amino]butyl]-26-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21,24-octaoxo-8,20-bis(sulfanylmethyl)-1-thia-4,7,13,19,25-pentazacycloheptacos-17-yl]acetic acid is sourced from PubChem (CID 59615636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).