(2S,4R)-N-[(3S)-1-(1-benzothiophen-2-ylmethylamino)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

C38H51ClN8O7S2 — CID 25005895

IUPAC(2S,4R)-N-[(3S)-1-(1-benzothiophen-2-ylmethylamino)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]-4-[(4-chlorophenyl)methoxy]-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)NCc1cc2ccccc2s1
InChIInChI=1S/C38H51ClN8O7S2/c1-56(52,53)46-31(13-10-24-14-17-42-18-15-24)37(51)47-22-28(54-23-25-8-11-27(39)12-9-25)20-32(47)35(49)45-30(6-4-16-43-38(40)41)34(48)36(50)44-21-29-19-26-5-2-3-7-33(26)55-29/h2-3,5,7-9,11-12,19,24,28,30-32,42,46H,4,6,10,13-18,20-23H2,1H3,(H,44,50)(H,45,49)(H4,40,41,43)/t28-,30+,31-,32+/m1/s1
InChIKeyXOKQOIPHGILTMM-HMMMRCIUSA-N
MW831.46 g/mol
LogP2.16
Rot. Bonds19

About (2S,4R)-N-[(3S)-1-(1-benzothiophen-2-ylmethylamino)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(3S)-1-(1-benzothiophen-2-ylmethylamino)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 25005895) has the molecular formula C38H51ClN8O7S2 and a molecular weight of 831.46 g/mol. Its IUPAC name is (2S,4R)-N-[(3S)-1-(1-benzothiophen-2-ylmethylamino)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(3S)-1-(1-benzothiophen-2-ylmethylamino)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID25005895
Molecular FormulaC38H51ClN8O7S2
Molecular Weight831.46 g/mol
Exact Mass830.30
IUPAC Name(2S,4R)-N-[(3S)-1-(1-benzothiophen-2-ylmethylamino)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]-4-[(4-chlorophenyl)methoxy]-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)NCc1cc2ccccc2s1
InChIInChI=1S/C38H51ClN8O7S2/c1-56(52,53)46-31(13-10-24-14-17-42-18-15-24)37(51)47-22-28(54-23-25-8-11-27(39)12-9-25)20-32(47)35(49)45-30(6-4-16-43-38(40)41)34(48)36(50)44-21-29-19-26-5-2-3-7-33(26)55-29/h2-3,5,7-9,11-12,19,24,28,30-32,42,46H,4,6,10,13-18,20-23H2,1H3,(H,44,50)(H,45,49)(H4,40,41,43)/t28-,30+,31-,32+/m1/s1
InChIKeyXOKQOIPHGILTMM-HMMMRCIUSA-N
XLogP2.16
TPSA227.41 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.46
LogP ≤ 52.16
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)-N-[(3S)-1-(1-benzothiophen-2-ylmethylamino)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]-4-[(4-chlorophenyl)methoxy]-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)-N-[(3S)-1-(1-benzothiophen-2-ylmethylamino)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(3S)-1-(1-benzothiophen-2-ylmethylamino)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 25005895) is (2S,4R)-N-[(3S)-1-(1-benzothiophen-2-ylmethylamino)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(3S)-1-(1-benzothiophen-2-ylmethylamino)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(3S)-1-(1-benzothiophen-2-ylmethylamino)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]-4-[(4-chlorophenyl)methoxy]-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)NCc1cc2ccccc2s1.
What is the InChIKey of (2S,4R)-N-[(3S)-1-(1-benzothiophen-2-ylmethylamino)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is XOKQOIPHGILTMM-HMMMRCIUSA-N. The full InChI is InChI=1S/C38H51ClN8O7S2/c1-56(52,53)46-31(13-10-24-14-17-42-18-15-24)37(51)47-22-28(54-23-25-8-11-27(39)12-9-25)20-32(47)35(49)45-30(6-4-16-43-38(40)41)34(48)36(50)44-21-29-19-26-5-2-3-7-33(26)55-29/h2-3,5,7-9,11-12,19,24,28,30-32,42,46H,4,6,10,13-18,20-23H2,1H3,(H,44,50)(H,45,49)(H4,40,41,43)/t28-,30+,31-,32+/m1/s1.
What are the key properties of (2S,4R)-N-[(3S)-1-(1-benzothiophen-2-ylmethylamino)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(3S)-1-(1-benzothiophen-2-ylmethylamino)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 831.46 g/mol, XLogP of 2.16, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(3S)-1-(1-benzothiophen-2-ylmethylamino)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25005895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).