(2S,4R)-4-[(4-chlorophenyl)methoxy]-N-[(3S)-6-(diaminomethylideneamino)-1,2-dioxo-1-(2-thiophen-2-ylethylamino)hexan-3-yl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

C35H51ClN8O7S2 — CID 25005530

IUPAC(2S,4R)-4-[(4-chlorophenyl)methoxy]-N-[(3S)-6-(diaminomethylideneamino)-1,2-dioxo-1-(2-thiophen-2-ylethylamino)hexan-3-yl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NCCc1cccs1
InChIInChI=1S/C35H51ClN8O7S2/c1-53(49,50)43-29(11-8-23-12-16-39-17-13-23)34(48)44-21-26(51-22-24-6-9-25(36)10-7-24)20-30(44)32(46)42-28(5-2-15-41-35(37)38)31(45)33(47)40-18-14-27-4-3-19-52-27/h3-4,6-7,9-10,19,23,26,28-30,39,43H,2,5,8,11-18,20-22H2,1H3,(H,40,47)(H,42,46)(H4,37,38,41)/t26-,28+,29-,30+/m1/s1
InChIKeyRFWQBLBVPOXUKK-SFGWMHHMSA-N
MW795.43 g/mol
LogP1.05
Rot. Bonds20

About (2S,4R)-4-[(4-chlorophenyl)methoxy]-N-[(3S)-6-(diaminomethylideneamino)-1,2-dioxo-1-(2-thiophen-2-ylethylamino)hexan-3-yl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(4-chlorophenyl)methoxy]-N-[(3S)-6-(diaminomethylideneamino)-1,2-dioxo-1-(2-thiophen-2-ylethylamino)hexan-3-yl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 25005530) has the molecular formula C35H51ClN8O7S2 and a molecular weight of 795.43 g/mol. Its IUPAC name is (2S,4R)-4-[(4-chlorophenyl)methoxy]-N-[(3S)-6-(diaminomethylideneamino)-1,2-dioxo-1-(2-thiophen-2-ylethylamino)hexan-3-yl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(4-chlorophenyl)methoxy]-N-[(3S)-6-(diaminomethylideneamino)-1,2-dioxo-1-(2-thiophen-2-ylethylamino)hexan-3-yl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID25005530
Molecular FormulaC35H51ClN8O7S2
Molecular Weight795.43 g/mol
Exact Mass794.30
IUPAC Name(2S,4R)-4-[(4-chlorophenyl)methoxy]-N-[(3S)-6-(diaminomethylideneamino)-1,2-dioxo-1-(2-thiophen-2-ylethylamino)hexan-3-yl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NCCc1cccs1
InChIInChI=1S/C35H51ClN8O7S2/c1-53(49,50)43-29(11-8-23-12-16-39-17-13-23)34(48)44-21-26(51-22-24-6-9-25(36)10-7-24)20-30(44)32(46)42-28(5-2-15-41-35(37)38)31(45)33(47)40-18-14-27-4-3-19-52-27/h3-4,6-7,9-10,19,23,26,28-30,39,43H,2,5,8,11-18,20-22H2,1H3,(H,40,47)(H,42,46)(H4,37,38,41)/t26-,28+,29-,30+/m1/s1
InChIKeyRFWQBLBVPOXUKK-SFGWMHHMSA-N
XLogP1.05
TPSA227.41 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.43
LogP ≤ 51.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S,4R)-4-[(4-chlorophenyl)methoxy]-N-[(3S)-6-(diaminomethylideneamino)-1,2-dioxo-1-(2-thiophen-2-ylethylamino)hexan-3-yl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(4-chlorophenyl)methoxy]-N-[(3S)-6-(diaminomethylideneamino)-1,2-dioxo-1-(2-thiophen-2-ylethylamino)hexan-3-yl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(4-chlorophenyl)methoxy]-N-[(3S)-6-(diaminomethylideneamino)-1,2-dioxo-1-(2-thiophen-2-ylethylamino)hexan-3-yl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 25005530) is (2S,4R)-4-[(4-chlorophenyl)methoxy]-N-[(3S)-6-(diaminomethylideneamino)-1,2-dioxo-1-(2-thiophen-2-ylethylamino)hexan-3-yl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(4-chlorophenyl)methoxy]-N-[(3S)-6-(diaminomethylideneamino)-1,2-dioxo-1-(2-thiophen-2-ylethylamino)hexan-3-yl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(4-chlorophenyl)methoxy]-N-[(3S)-6-(diaminomethylideneamino)-1,2-dioxo-1-(2-thiophen-2-ylethylamino)hexan-3-yl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is CS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NCCc1cccs1.
What is the InChIKey of (2S,4R)-4-[(4-chlorophenyl)methoxy]-N-[(3S)-6-(diaminomethylideneamino)-1,2-dioxo-1-(2-thiophen-2-ylethylamino)hexan-3-yl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is RFWQBLBVPOXUKK-SFGWMHHMSA-N. The full InChI is InChI=1S/C35H51ClN8O7S2/c1-53(49,50)43-29(11-8-23-12-16-39-17-13-23)34(48)44-21-26(51-22-24-6-9-25(36)10-7-24)20-30(44)32(46)42-28(5-2-15-41-35(37)38)31(45)33(47)40-18-14-27-4-3-19-52-27/h3-4,6-7,9-10,19,23,26,28-30,39,43H,2,5,8,11-18,20-22H2,1H3,(H,40,47)(H,42,46)(H4,37,38,41)/t26-,28+,29-,30+/m1/s1.
What are the key properties of (2S,4R)-4-[(4-chlorophenyl)methoxy]-N-[(3S)-6-(diaminomethylideneamino)-1,2-dioxo-1-(2-thiophen-2-ylethylamino)hexan-3-yl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(4-chlorophenyl)methoxy]-N-[(3S)-6-(diaminomethylideneamino)-1,2-dioxo-1-(2-thiophen-2-ylethylamino)hexan-3-yl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 795.43 g/mol, XLogP of 1.05, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(4-chlorophenyl)methoxy]-N-[(3S)-6-(diaminomethylideneamino)-1,2-dioxo-1-(2-thiophen-2-ylethylamino)hexan-3-yl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25005530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).