(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

C62H68N14O8S2 — CID 88968141

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2nccn2C)nc1-c1ccccc1)c1ccc(OCCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3sc(-c4nccn4C)nc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C62H68N14O8S2/c1-37(63-3)53(77)67-49(61(81)75-31-13-19-45(75)55(79)71-57-47(39-15-9-7-10-16-39)69-59(85-57)51-65-29-33-73(51)5)41-21-25-43(26-22-41)83-35-36-84-44-27-23-42(24-28-44)50(68-54(78)38(2)64-4)62(82)76-32-14-20-46(76)56(80)72-58-48(40-17-11-8-12-18-40)70-60(86-58)52-66-30-34-74(52)6/h7-12,15-18,21-30,33-34,37-38,45-46,49-50,63-64H,13-14,19-20,31-32,35-36H2,1-6H3,(H,67,77)(H,68,78)(H,71,79)(H,72,80)/t37-,38-,45-,46-,49-,50-/m0/s1
InChIKeyGCNTVTGSCDXZEI-HDROWTLESA-N
MW1201.45 g/mol
LogP6.98
Rot. Bonds23

About (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 88968141) has the molecular formula C62H68N14O8S2 and a molecular weight of 1201.45 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
PubChem CID88968141
Molecular FormulaC62H68N14O8S2
Molecular Weight1201.45 g/mol
Exact Mass1200.48
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2nccn2C)nc1-c1ccccc1)c1ccc(OCCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3sc(-c4nccn4C)nc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C62H68N14O8S2/c1-37(63-3)53(77)67-49(61(81)75-31-13-19-45(75)55(79)71-57-47(39-15-9-7-10-16-39)69-59(85-57)51-65-29-33-73(51)5)41-21-25-43(26-22-41)83-35-36-84-44-27-23-42(24-28-44)50(68-54(78)38(2)64-4)62(82)76-32-14-20-46(76)56(80)72-58-48(40-17-11-8-12-18-40)70-60(86-58)52-66-30-34-74(52)6/h7-12,15-18,21-30,33-34,37-38,45-46,49-50,63-64H,13-14,19-20,31-32,35-36H2,1-6H3,(H,67,77)(H,68,78)(H,71,79)(H,72,80)/t37-,38-,45-,46-,49-,50-/m0/s1
InChIKeyGCNTVTGSCDXZEI-HDROWTLESA-N
XLogP6.98
TPSA260.96 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001201.45
LogP ≤ 56.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (CID 88968141) is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2nccn2C)nc1-c1ccccc1)c1ccc(OCCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3sc(-c4nccn4C)nc3-c3ccccc3)cc2)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is GCNTVTGSCDXZEI-HDROWTLESA-N. The full InChI is InChI=1S/C62H68N14O8S2/c1-37(63-3)53(77)67-49(61(81)75-31-13-19-45(75)55(79)71-57-47(39-15-9-7-10-16-39)69-59(85-57)51-65-29-33-73(51)5)41-21-25-43(26-22-41)83-35-36-84-44-27-23-42(24-28-44)50(68-54(78)38(2)64-4)62(82)76-32-14-20-46(76)56(80)72-58-48(40-17-11-8-12-18-40)70-60(86-58)52-66-30-34-74(52)6/h7-12,15-18,21-30,33-34,37-38,45-46,49-50,63-64H,13-14,19-20,31-32,35-36H2,1-6H3,(H,67,77)(H,68,78)(H,71,79)(H,72,80)/t37-,38-,45-,46-,49-,50-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 1201.45 g/mol, XLogP of 6.98, 23 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 88968141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).