(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2R)-2-methyloct-7-ynoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C52H80N8O8S — CID 10653516

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2R)-2-methyloct-7-ynoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESC#CCCCC[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)N(C)Cc1nccs1)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C52H80N8O8S/c1-17-18-19-20-22-36(8)46(61)55(11)37(9)47(62)57(13)45(35(6)7)52(67)60-29-21-23-40(60)49(64)58(14)44(34(4)5)51(66)59(15)43(33(2)3)50(65)56(12)41(31-38-24-26-39(68-16)27-25-38)48(63)54(10)32-42-53-28-30-69-42/h1,24-28,30,33-37,40-41,43-45H,18-23,29,31-32H2,2-16H3/t36-,37+,40+,41+,43+,44+,45+/m1/s1
InChIKeyDFHDGRZCTHONRC-RBFNLMEMSA-N
MW977.33 g/mol
LogP5.30
Rot. Bonds24

About (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2R)-2-methyloct-7-ynoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2R)-2-methyloct-7-ynoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 10653516) has the molecular formula C52H80N8O8S and a molecular weight of 977.33 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2R)-2-methyloct-7-ynoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2R)-2-methyloct-7-ynoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID10653516
Molecular FormulaC52H80N8O8S
Molecular Weight977.33 g/mol
Exact Mass976.58
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2R)-2-methyloct-7-ynoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESC#CCCCC[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)N(C)Cc1nccs1)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C52H80N8O8S/c1-17-18-19-20-22-36(8)46(61)55(11)37(9)47(62)57(13)45(35(6)7)52(67)60-29-21-23-40(60)49(64)58(14)44(34(4)5)51(66)59(15)43(33(2)3)50(65)56(12)41(31-38-24-26-39(68-16)27-25-38)48(63)54(10)32-42-53-28-30-69-42/h1,24-28,30,33-37,40-41,43-45H,18-23,29,31-32H2,2-16H3/t36-,37+,40+,41+,43+,44+,45+/m1/s1
InChIKeyDFHDGRZCTHONRC-RBFNLMEMSA-N
XLogP5.30
TPSA164.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.33
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2R)-2-methyloct-7-ynoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2R)-2-methyloct-7-ynoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2R)-2-methyloct-7-ynoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 10653516) is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2R)-2-methyloct-7-ynoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2R)-2-methyloct-7-ynoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2R)-2-methyloct-7-ynoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is C#CCCCC[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)N(C)Cc1nccs1)C(C)C)C(C)C)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2R)-2-methyloct-7-ynoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is DFHDGRZCTHONRC-RBFNLMEMSA-N. The full InChI is InChI=1S/C52H80N8O8S/c1-17-18-19-20-22-36(8)46(61)55(11)37(9)47(62)57(13)45(35(6)7)52(67)60-29-21-23-40(60)49(64)58(14)44(34(4)5)51(66)59(15)43(33(2)3)50(65)56(12)41(31-38-24-26-39(68-16)27-25-38)48(63)54(10)32-42-53-28-30-69-42/h1,24-28,30,33-37,40-41,43-45H,18-23,29,31-32H2,2-16H3/t36-,37+,40+,41+,43+,44+,45+/m1/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2R)-2-methyloct-7-ynoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2R)-2-methyloct-7-ynoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 977.33 g/mol, XLogP of 5.30, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2R)-2-methyloct-7-ynoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10653516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).