(2S,5R)-N-[(2S,3S)-1-(benzhydrylamino)-3-methyl-1-oxopentan-2-yl]-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C38H51N5O5 — CID 164533614

IUPAC(2S,5R)-N-[(2S,3S)-1-(benzhydrylamino)-3-methyl-1-oxopentan-2-yl]-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CC[C@H](c2ccc(C)o2)N1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H51N5O5/c1-8-24(4)33(37(46)42-34(27-15-11-9-12-16-27)28-17-13-10-14-18-28)41-36(45)30-21-20-29(31-22-19-25(5)48-31)43(30)38(47)32(23(2)3)40-35(44)26(6)39-7/h9-19,22-24,26,29-30,32-34,39H,8,20-21H2,1-7H3,(H,40,44)(H,41,45)(H,42,46)/t24-,26-,29+,30-,32-,33-/m0/s1
InChIKeyADTPQQBAIXQYTM-LIHVSFKKSA-N
MW657.86 g/mol
LogP4.81
Rot. Bonds14

About (2S,5R)-N-[(2S,3S)-1-(benzhydrylamino)-3-methyl-1-oxopentan-2-yl]-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

(2S,5R)-N-[(2S,3S)-1-(benzhydrylamino)-3-methyl-1-oxopentan-2-yl]-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 164533614) has the molecular formula C38H51N5O5 and a molecular weight of 657.86 g/mol. Its IUPAC name is (2S,5R)-N-[(2S,3S)-1-(benzhydrylamino)-3-methyl-1-oxopentan-2-yl]-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-N-[(2S,3S)-1-(benzhydrylamino)-3-methyl-1-oxopentan-2-yl]-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID164533614
Molecular FormulaC38H51N5O5
Molecular Weight657.86 g/mol
Exact Mass657.39
IUPAC Name(2S,5R)-N-[(2S,3S)-1-(benzhydrylamino)-3-methyl-1-oxopentan-2-yl]-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CC[C@H](c2ccc(C)o2)N1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H51N5O5/c1-8-24(4)33(37(46)42-34(27-15-11-9-12-16-27)28-17-13-10-14-18-28)41-36(45)30-21-20-29(31-22-19-25(5)48-31)43(30)38(47)32(23(2)3)40-35(44)26(6)39-7/h9-19,22-24,26,29-30,32-34,39H,8,20-21H2,1-7H3,(H,40,44)(H,41,45)(H,42,46)/t24-,26-,29+,30-,32-,33-/m0/s1
InChIKeyADTPQQBAIXQYTM-LIHVSFKKSA-N
XLogP4.81
TPSA132.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.86
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,5R)-N-[(2S,3S)-1-(benzhydrylamino)-3-methyl-1-oxopentan-2-yl]-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[(2S,3S)-1-(benzhydrylamino)-3-methyl-1-oxopentan-2-yl]-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,5R)-N-[(2S,3S)-1-(benzhydrylamino)-3-methyl-1-oxopentan-2-yl]-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 164533614) is (2S,5R)-N-[(2S,3S)-1-(benzhydrylamino)-3-methyl-1-oxopentan-2-yl]-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5R)-N-[(2S,3S)-1-(benzhydrylamino)-3-methyl-1-oxopentan-2-yl]-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5R)-N-[(2S,3S)-1-(benzhydrylamino)-3-methyl-1-oxopentan-2-yl]-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@@H]1CC[C@H](c2ccc(C)o2)N1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,5R)-N-[(2S,3S)-1-(benzhydrylamino)-3-methyl-1-oxopentan-2-yl]-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is ADTPQQBAIXQYTM-LIHVSFKKSA-N. The full InChI is InChI=1S/C38H51N5O5/c1-8-24(4)33(37(46)42-34(27-15-11-9-12-16-27)28-17-13-10-14-18-28)41-36(45)30-21-20-29(31-22-19-25(5)48-31)43(30)38(47)32(23(2)3)40-35(44)26(6)39-7/h9-19,22-24,26,29-30,32-34,39H,8,20-21H2,1-7H3,(H,40,44)(H,41,45)(H,42,46)/t24-,26-,29+,30-,32-,33-/m0/s1.
What are the key properties of (2S,5R)-N-[(2S,3S)-1-(benzhydrylamino)-3-methyl-1-oxopentan-2-yl]-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
(2S,5R)-N-[(2S,3S)-1-(benzhydrylamino)-3-methyl-1-oxopentan-2-yl]-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 657.86 g/mol, XLogP of 4.81, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-[(2S,3S)-1-(benzhydrylamino)-3-methyl-1-oxopentan-2-yl]-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 164533614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).