(2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide

C26H33N5O4 — CID 139559098

IUPAC(2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cc2nc(C(O)C(CCc3ccccc3)NC(=O)[C@@H]3C[C@@H](NC(=O)CN)CN3)oc2cc1C
InChIInChI=1S/C26H33N5O4/c1-15-10-20-22(11-16(15)2)35-26(31-20)24(33)19(9-8-17-6-4-3-5-7-17)30-25(34)21-12-18(14-28-21)29-23(32)13-27/h3-7,10-11,18-19,21,24,28,33H,8-9,12-14,27H2,1-2H3,(H,29,32)(H,30,34)/t18-,19?,21+,24?/m1/s1
InChIKeyVOAOMIVZFREZGF-JPIVOGHISA-N
MW479.58 g/mol
LogP1.40
Rot. Bonds9

About (2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 139559098) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is (2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID139559098
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name(2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cc2nc(C(O)C(CCc3ccccc3)NC(=O)[C@@H]3C[C@@H](NC(=O)CN)CN3)oc2cc1C
InChIInChI=1S/C26H33N5O4/c1-15-10-20-22(11-16(15)2)35-26(31-20)24(33)19(9-8-17-6-4-3-5-7-17)30-25(34)21-12-18(14-28-21)29-23(32)13-27/h3-7,10-11,18-19,21,24,28,33H,8-9,12-14,27H2,1-2H3,(H,29,32)(H,30,34)/t18-,19?,21+,24?/m1/s1
InChIKeyVOAOMIVZFREZGF-JPIVOGHISA-N
XLogP1.40
TPSA142.51 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide (CID 139559098) is (2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide is Cc1cc2nc(C(O)C(CCc3ccccc3)NC(=O)[C@@H]3C[C@@H](NC(=O)CN)CN3)oc2cc1C.
What is the InChIKey of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is VOAOMIVZFREZGF-JPIVOGHISA-N. The full InChI is InChI=1S/C26H33N5O4/c1-15-10-20-22(11-16(15)2)35-26(31-20)24(33)19(9-8-17-6-4-3-5-7-17)30-25(34)21-12-18(14-28-21)29-23(32)13-27/h3-7,10-11,18-19,21,24,28,33H,8-9,12-14,27H2,1-2H3,(H,29,32)(H,30,34)/t18-,19?,21+,24?/m1/s1.
What are the key properties of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 1.40, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139559098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).