2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[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]-3-oxopropyl]amino]-4-oxobutanoic acid

C51H73F2N7O14S2 — CID 121428764

IUPAC2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[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]-3-oxopropyl]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)CCNC(=O)CC(SC[C@H](N)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C51H73F2N7O14S2/c1-51(2,3)47(41-26-35(37-27-36(52)10-11-38(37)53)30-59(41)29-34-8-5-4-6-9-34)60(17-7-14-54)46(64)33-75-32-40(49(67)68)58-44(62)13-18-71-20-22-73-24-25-74-23-21-72-19-16-57-43(61)12-15-56-45(63)28-42(50(69)70)76-31-39(55)48(65)66/h4-6,8-11,26-27,30,39-40,42,47H,7,12-25,28-29,31-33,54-55H2,1-3H3,(H,56,63)(H,57,61)(H,58,62)(H,65,66)(H,67,68)(H,69,70)/t39-,40-,42?,47-/m0/s1
InChIKeyOXLUSHVESSWYRB-WOKGSHFHSA-N
MW1110.31 g/mol
LogP3.12
Rot. Bonds39

About 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[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]-3-oxopropyl]amino]-4-oxobutanoic acid

2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[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]-3-oxopropyl]amino]-4-oxobutanoic acid (PubChem CID 121428764) has the molecular formula C51H73F2N7O14S2 and a molecular weight of 1110.31 g/mol. Its IUPAC name is 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[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]-3-oxopropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[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]-3-oxopropyl]amino]-4-oxobutanoic acid
PubChem CID121428764
Molecular FormulaC51H73F2N7O14S2
Molecular Weight1110.31 g/mol
Exact Mass1109.46
IUPAC Name2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[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]-3-oxopropyl]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)CCNC(=O)CC(SC[C@H](N)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C51H73F2N7O14S2/c1-51(2,3)47(41-26-35(37-27-36(52)10-11-38(37)53)30-59(41)29-34-8-5-4-6-9-34)60(17-7-14-54)46(64)33-75-32-40(49(67)68)58-44(62)13-18-71-20-22-73-24-25-74-23-21-72-19-16-57-43(61)12-15-56-45(63)28-42(50(69)70)76-31-39(55)48(65)66/h4-6,8-11,26-27,30,39-40,42,47H,7,12-25,28-29,31-33,54-55H2,1-3H3,(H,56,63)(H,57,61)(H,58,62)(H,65,66)(H,67,68)(H,69,70)/t39-,40-,42?,47-/m0/s1
InChIKeyOXLUSHVESSWYRB-WOKGSHFHSA-N
XLogP3.12
TPSA313.40 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds39
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.31
LogP ≤ 53.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[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]-3-oxopropyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[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]-3-oxopropyl]amino]-4-oxobutanoic acid?
The IUPAC name of 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[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]-3-oxopropyl]amino]-4-oxobutanoic acid (CID 121428764) is 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[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]-3-oxopropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[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]-3-oxopropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[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]-3-oxopropyl]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)CCNC(=O)CC(SC[C@H](N)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[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]-3-oxopropyl]amino]-4-oxobutanoic acid?
The InChIKey is OXLUSHVESSWYRB-WOKGSHFHSA-N. The full InChI is InChI=1S/C51H73F2N7O14S2/c1-51(2,3)47(41-26-35(37-27-36(52)10-11-38(37)53)30-59(41)29-34-8-5-4-6-9-34)60(17-7-14-54)46(64)33-75-32-40(49(67)68)58-44(62)13-18-71-20-22-73-24-25-74-23-21-72-19-16-57-43(61)12-15-56-45(63)28-42(50(69)70)76-31-39(55)48(65)66/h4-6,8-11,26-27,30,39-40,42,47H,7,12-25,28-29,31-33,54-55H2,1-3H3,(H,56,63)(H,57,61)(H,58,62)(H,65,66)(H,67,68)(H,69,70)/t39-,40-,42?,47-/m0/s1.
What are the key properties of 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[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]-3-oxopropyl]amino]-4-oxobutanoic acid?
2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[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]-3-oxopropyl]amino]-4-oxobutanoic acid has a molecular weight of 1110.31 g/mol, XLogP of 3.12, 39 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[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]-3-oxopropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 121428764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).