3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid

C50H71F2N7O14S2 — CID 121428765

IUPAC3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CNC(=O)C(CC(=O)O)SC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C50H71F2N7O14S2/c1-50(2,3)46(40-24-34(36-25-35(51)10-11-37(36)52)29-58(40)28-33-8-5-4-6-9-33)59(15-7-13-53)44(62)32-74-31-39(49(68)69)57-42(60)12-16-70-18-20-72-22-23-73-21-19-71-17-14-55-43(61)27-56-47(65)41(26-45(63)64)75-30-38(54)48(66)67/h4-6,8-11,24-25,29,38-39,41,46H,7,12-23,26-28,30-32,53-54H2,1-3H3,(H,55,61)(H,56,65)(H,57,60)(H,63,64)(H,66,67)(H,68,69)/t38-,39-,41?,46-/m0/s1
InChIKeyVECJPUHHPWUGCF-FKNURGACSA-N
MW1096.28 g/mol
LogP2.73
Rot. Bonds38

About 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid

3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 121428765) has the molecular formula C50H71F2N7O14S2 and a molecular weight of 1096.28 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID121428765
Molecular FormulaC50H71F2N7O14S2
Molecular Weight1096.28 g/mol
Exact Mass1095.45
IUPAC Name3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CNC(=O)C(CC(=O)O)SC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C50H71F2N7O14S2/c1-50(2,3)46(40-24-34(36-25-35(51)10-11-37(36)52)29-58(40)28-33-8-5-4-6-9-33)59(15-7-13-53)44(62)32-74-31-39(49(68)69)57-42(60)12-16-70-18-20-72-22-23-73-21-19-71-17-14-55-43(61)27-56-47(65)41(26-45(63)64)75-30-38(54)48(66)67/h4-6,8-11,24-25,29,38-39,41,46H,7,12-23,26-28,30-32,53-54H2,1-3H3,(H,55,61)(H,56,65)(H,57,60)(H,63,64)(H,66,67)(H,68,69)/t38-,39-,41?,46-/m0/s1
InChIKeyVECJPUHHPWUGCF-FKNURGACSA-N
XLogP2.73
TPSA313.40 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds38
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.28
LogP ≤ 52.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 121428765) is 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CNC(=O)C(CC(=O)O)SC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is VECJPUHHPWUGCF-FKNURGACSA-N. The full InChI is InChI=1S/C50H71F2N7O14S2/c1-50(2,3)46(40-24-34(36-25-35(51)10-11-37(36)52)29-58(40)28-33-8-5-4-6-9-33)59(15-7-13-53)44(62)32-74-31-39(49(68)69)57-42(60)12-16-70-18-20-72-22-23-73-21-19-71-17-14-55-43(61)27-56-47(65)41(26-45(63)64)75-30-38(54)48(66)67/h4-6,8-11,24-25,29,38-39,41,46H,7,12-23,26-28,30-32,53-54H2,1-3H3,(H,55,61)(H,56,65)(H,57,60)(H,63,64)(H,66,67)(H,68,69)/t38-,39-,41?,46-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid?
3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 1096.28 g/mol, XLogP of 2.73, 38 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 121428765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).