(2S)-N-[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[4-[[(3S)-4-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]sulfamoyl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-2-(methylamino)propanamide

C56H66F2N10O10S2 — CID 53374191

IUPAC(2S)-N-[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[4-[[(3S)-4-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]sulfamoyl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc(S(=O)(=O)NCC[C@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2c2cncc(C(=O)c3ccc(F)cc3)c2)cc1)C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C56H66F2N10O10S2/c1-35(59-3)53(71)65-47(55(73)67-27-7-10-49(67)39-29-41(33-61-31-39)51(69)37-12-16-43(57)17-13-37)9-5-6-25-63-79(75,76)45-20-22-46(23-21-45)80(77,78)64-26-24-48(66-54(72)36(2)60-4)56(74)68-28-8-11-50(68)40-30-42(34-62-32-40)52(70)38-14-18-44(58)19-15-38/h12-23,29-36,47-50,59-60,63-64H,5-11,24-28H2,1-4H3,(H,65,71)(H,66,72)/t35-,36-,47-,48-,49-,50-/m0/s1
InChIKeyQTUYJVJBDZQXLE-NAJRDONUSA-N
MW1141.33 g/mol
LogP4.25
Rot. Bonds26

About (2S)-N-[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[4-[[(3S)-4-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]sulfamoyl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[4-[[(3S)-4-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]sulfamoyl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-2-(methylamino)propanamide (PubChem CID 53374191) has the molecular formula C56H66F2N10O10S2 and a molecular weight of 1141.33 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[4-[[(3S)-4-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]sulfamoyl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[4-[[(3S)-4-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]sulfamoyl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-2-(methylamino)propanamide
PubChem CID53374191
Molecular FormulaC56H66F2N10O10S2
Molecular Weight1141.33 g/mol
Exact Mass1140.44
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[4-[[(3S)-4-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]sulfamoyl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc(S(=O)(=O)NCC[C@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2c2cncc(C(=O)c3ccc(F)cc3)c2)cc1)C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C56H66F2N10O10S2/c1-35(59-3)53(71)65-47(55(73)67-27-7-10-49(67)39-29-41(33-61-31-39)51(69)37-12-16-43(57)17-13-37)9-5-6-25-63-79(75,76)45-20-22-46(23-21-45)80(77,78)64-26-24-48(66-54(72)36(2)60-4)56(74)68-28-8-11-50(68)40-30-42(34-62-32-40)52(70)38-14-18-44(58)19-15-38/h12-23,29-36,47-50,59-60,63-64H,5-11,24-28H2,1-4H3,(H,65,71)(H,66,72)/t35-,36-,47-,48-,49-,50-/m0/s1
InChIKeyQTUYJVJBDZQXLE-NAJRDONUSA-N
XLogP4.25
TPSA275.14 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.33
LogP ≤ 54.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[4-[[(3S)-4-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]sulfamoyl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[4-[[(3S)-4-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]sulfamoyl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[4-[[(3S)-4-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]sulfamoyl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-2-(methylamino)propanamide (CID 53374191) is (2S)-N-[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[4-[[(3S)-4-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]sulfamoyl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[4-[[(3S)-4-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]sulfamoyl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[4-[[(3S)-4-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]sulfamoyl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc(S(=O)(=O)NCC[C@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2c2cncc(C(=O)c3ccc(F)cc3)c2)cc1)C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[4-[[(3S)-4-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]sulfamoyl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-2-(methylamino)propanamide?
The InChIKey is QTUYJVJBDZQXLE-NAJRDONUSA-N. The full InChI is InChI=1S/C56H66F2N10O10S2/c1-35(59-3)53(71)65-47(55(73)67-27-7-10-49(67)39-29-41(33-61-31-39)51(69)37-12-16-43(57)17-13-37)9-5-6-25-63-79(75,76)45-20-22-46(23-21-45)80(77,78)64-26-24-48(66-54(72)36(2)60-4)56(74)68-28-8-11-50(68)40-30-42(34-62-32-40)52(70)38-14-18-44(58)19-15-38/h12-23,29-36,47-50,59-60,63-64H,5-11,24-28H2,1-4H3,(H,65,71)(H,66,72)/t35-,36-,47-,48-,49-,50-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[4-[[(3S)-4-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]sulfamoyl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[4-[[(3S)-4-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]sulfamoyl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-2-(methylamino)propanamide has a molecular weight of 1141.33 g/mol, XLogP of 4.25, 26 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[4-[[(3S)-4-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]sulfamoyl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 53374191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).