2-[(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 121428766

IUPAC2-[(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)CC(SC[C@H](N)C(=O)O)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)45(63)32-74-31-39(48(66)67)57-42(60)12-16-70-18-20-72-22-23-73-21-19-71-17-14-55-44(62)27-56-43(61)26-41(49(68)69)75-30-38(54)47(64)65/h4-6,8-11,24-25,29,38-39,41,46H,7,12-23,26-28,30-32,53-54H2,1-3H3,(H,55,62)(H,56,61)(H,57,60)(H,64,65)(H,66,67)(H,68,69)/t38-,39-,41?,46-/m0/s1
InChIKeyLELUNCHVLSYQOX-FKNURGACSA-N
MW1096.28 g/mol
LogP2.73
Rot. Bonds38

About 2-[(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

2-[(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 121428766) has the molecular formula C50H71F2N7O14S2 and a molecular weight of 1096.28 g/mol. Its IUPAC name is 2-[(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 Name2-[(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 CID121428766
Molecular FormulaC50H71F2N7O14S2
Molecular Weight1096.28 g/mol
Exact Mass1095.45
IUPAC Name2-[(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)CC(SC[C@H](N)C(=O)O)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)45(63)32-74-31-39(48(66)67)57-42(60)12-16-70-18-20-72-22-23-73-21-19-71-17-14-55-44(62)27-56-43(61)26-41(49(68)69)75-30-38(54)47(64)65/h4-6,8-11,24-25,29,38-39,41,46H,7,12-23,26-28,30-32,53-54H2,1-3H3,(H,55,62)(H,56,61)(H,57,60)(H,64,65)(H,66,67)(H,68,69)/t38-,39-,41?,46-/m0/s1
InChIKeyLELUNCHVLSYQOX-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 2-[(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

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Launch Full Analysis

Related Compounds

US11071788, Example M5
CID 121412785
US11071788, Example M7
CID 121428682
US11071788, Example M15
CID 121428739
US11071788, Example M4
CID 121428754
US11071788, Example M10
CID 121428764
US11071788, Example M12
CID 121428796
US11071788, Example M26
CID 135140533
US11071788, Example M17
CID 121428654
US11071788, Example M2
CID 121428680
US11071788, Example M21
CID 121428765
US11071788, Example M3
CID 121428794
US11071788, Example M11
CID 121428867

Frequently Asked Questions

What is the IUPAC name of 2-[(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 2-[(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 121428766) is 2-[(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 2-[(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 2-[(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)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-[[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 LELUNCHVLSYQOX-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)45(63)32-74-31-39(48(66)67)57-42(60)12-16-70-18-20-72-22-23-73-21-19-71-17-14-55-44(62)27-56-43(61)26-41(49(68)69)75-30-38(54)47(64)65/h4-6,8-11,24-25,29,38-39,41,46H,7,12-23,26-28,30-32,53-54H2,1-3H3,(H,55,62)(H,56,61)(H,57,60)(H,64,65)(H,66,67)(H,68,69)/t38-,39-,41?,46-/m0/s1.
What are the key properties of 2-[(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?
2-[(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 2-[(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 121428766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).