N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide

C45H52N6O5 — CID 5327529

IUPACN-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C45H52N6O5/c1-29(2)38(43(54)47-28-33-20-12-7-13-21-33)51-45(56)40(46-27-32-18-10-6-11-19-32)41(52)37(26-31-16-8-5-9-17-31)49-44(55)39(30(3)4)50-42(53)36-25-24-34-22-14-15-23-35(34)48-36/h5-25,29-30,37-41,46,52H,26-28H2,1-4H3,(H,47,54)(H,49,55)(H,50,53)(H,51,56)/t37-,38-,39-,40+,41+/m0/s1
InChIKeySSZTUGHAEIWGNG-ILMLRKPHSA-N
MW756.95 g/mol
LogP4.69
Rot. Bonds18

About N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide

N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide (PubChem CID 5327529) has the molecular formula C45H52N6O5 and a molecular weight of 756.95 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
PubChem CID5327529
Molecular FormulaC45H52N6O5
Molecular Weight756.95 g/mol
Exact Mass756.40
IUPAC NameN-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C45H52N6O5/c1-29(2)38(43(54)47-28-33-20-12-7-13-21-33)51-45(56)40(46-27-32-18-10-6-11-19-32)41(52)37(26-31-16-8-5-9-17-31)49-44(55)39(30(3)4)50-42(53)36-25-24-34-22-14-15-23-35(34)48-36/h5-25,29-30,37-41,46,52H,26-28H2,1-4H3,(H,47,54)(H,49,55)(H,50,53)(H,51,56)/t37-,38-,39-,40+,41+/m0/s1
InChIKeySSZTUGHAEIWGNG-ILMLRKPHSA-N
XLogP4.69
TPSA161.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 54.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide (CID 5327529) is N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide is CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The InChIKey is SSZTUGHAEIWGNG-ILMLRKPHSA-N. The full InChI is InChI=1S/C45H52N6O5/c1-29(2)38(43(54)47-28-33-20-12-7-13-21-33)51-45(56)40(46-27-32-18-10-6-11-19-32)41(52)37(26-31-16-8-5-9-17-31)49-44(55)39(30(3)4)50-42(53)36-25-24-34-22-14-15-23-35(34)48-36/h5-25,29-30,37-41,46,52H,26-28H2,1-4H3,(H,47,54)(H,49,55)(H,50,53)(H,51,56)/t37-,38-,39-,40+,41+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide has a molecular weight of 756.95 g/mol, XLogP of 4.69, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 5327529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).