(2R,3R,4S)-4-[[(2S)-2-[[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylbutanoyl]amino]-2-(benzylamino)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-5-phenylpentanamide

C45H56N8O5 — CID 5327530

IUPAC(2R,3R,4S)-4-[[(2S)-2-[[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylbutanoyl]amino]-2-(benzylamino)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-5-phenylpentanamide
SMILESCC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1nc2ccccc2[nH]1)C(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C45H56N8O5/c1-29(2)38(42(55)47-27-33-21-13-8-14-22-33)51-44(57)40(46-26-32-19-11-7-12-20-32)41(54)36(25-31-17-9-6-10-18-31)50-43(56)39(30(3)4)52-45(58)53(5)28-37-48-34-23-15-16-24-35(34)49-37/h6-24,29-30,36,38-41,46,54H,25-28H2,1-5H3,(H,47,55)(H,48,49)(H,50,56)(H,51,57)(H,52,58)/t36-,38-,39-,40+,41+/m0/s1
InChIKeyBZKSWCPXTIIOKX-KMHPXQNHSA-N
MW788.99 g/mol
LogP4.43
Rot. Bonds19

About (2R,3R,4S)-4-[[(2S)-2-[[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylbutanoyl]amino]-2-(benzylamino)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-5-phenylpentanamide

(2R,3R,4S)-4-[[(2S)-2-[[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylbutanoyl]amino]-2-(benzylamino)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-5-phenylpentanamide (PubChem CID 5327530) has the molecular formula C45H56N8O5 and a molecular weight of 788.99 g/mol. Its IUPAC name is (2R,3R,4S)-4-[[(2S)-2-[[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylbutanoyl]amino]-2-(benzylamino)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-5-phenylpentanamide.

Molecular Properties

Compound Name(2R,3R,4S)-4-[[(2S)-2-[[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylbutanoyl]amino]-2-(benzylamino)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-5-phenylpentanamide
PubChem CID5327530
Molecular FormulaC45H56N8O5
Molecular Weight788.99 g/mol
Exact Mass788.44
IUPAC Name(2R,3R,4S)-4-[[(2S)-2-[[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylbutanoyl]amino]-2-(benzylamino)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-5-phenylpentanamide
SMILESCC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1nc2ccccc2[nH]1)C(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C45H56N8O5/c1-29(2)38(42(55)47-27-33-21-13-8-14-22-33)51-44(57)40(46-26-32-19-11-7-12-20-32)41(54)36(25-31-17-9-6-10-18-31)50-43(56)39(30(3)4)52-45(58)53(5)28-37-48-34-23-15-16-24-35(34)49-37/h6-24,29-30,36,38-41,46,54H,25-28H2,1-5H3,(H,47,55)(H,48,49)(H,50,56)(H,51,57)(H,52,58)/t36-,38-,39-,40+,41+/m0/s1
InChIKeyBZKSWCPXTIIOKX-KMHPXQNHSA-N
XLogP4.43
TPSA180.58 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.99
LogP ≤ 54.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S)-4-[[(2S)-2-[[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylbutanoyl]amino]-2-(benzylamino)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-5-phenylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-[[(2S)-2-[[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylbutanoyl]amino]-2-(benzylamino)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-5-phenylpentanamide?
The IUPAC name of (2R,3R,4S)-4-[[(2S)-2-[[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylbutanoyl]amino]-2-(benzylamino)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-5-phenylpentanamide (CID 5327530) is (2R,3R,4S)-4-[[(2S)-2-[[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylbutanoyl]amino]-2-(benzylamino)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-5-phenylpentanamide.
What is the SMILES notation for (2R,3R,4S)-4-[[(2S)-2-[[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylbutanoyl]amino]-2-(benzylamino)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-5-phenylpentanamide?
The canonical SMILES for (2R,3R,4S)-4-[[(2S)-2-[[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylbutanoyl]amino]-2-(benzylamino)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-5-phenylpentanamide is CC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1nc2ccccc2[nH]1)C(C)C)C(=O)NCc1ccccc1.
What is the InChIKey of (2R,3R,4S)-4-[[(2S)-2-[[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylbutanoyl]amino]-2-(benzylamino)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-5-phenylpentanamide?
The InChIKey is BZKSWCPXTIIOKX-KMHPXQNHSA-N. The full InChI is InChI=1S/C45H56N8O5/c1-29(2)38(42(55)47-27-33-21-13-8-14-22-33)51-44(57)40(46-26-32-19-11-7-12-20-32)41(54)36(25-31-17-9-6-10-18-31)50-43(56)39(30(3)4)52-45(58)53(5)28-37-48-34-23-15-16-24-35(34)49-37/h6-24,29-30,36,38-41,46,54H,25-28H2,1-5H3,(H,47,55)(H,48,49)(H,50,56)(H,51,57)(H,52,58)/t36-,38-,39-,40+,41+/m0/s1.
What are the key properties of (2R,3R,4S)-4-[[(2S)-2-[[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylbutanoyl]amino]-2-(benzylamino)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-5-phenylpentanamide?
(2R,3R,4S)-4-[[(2S)-2-[[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylbutanoyl]amino]-2-(benzylamino)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-5-phenylpentanamide has a molecular weight of 788.99 g/mol, XLogP of 4.43, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-[[(2S)-2-[[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylbutanoyl]amino]-2-(benzylamino)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-5-phenylpentanamide is sourced from PubChem (CID 5327530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).