(3S)-N-[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C35H50N6O5 — CID 162646028

IUPAC(3S)-N-[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N[C@H](CCCCN)C(=O)N1CCOCC1
InChIInChI=1S/C35H50N6O5/c1-24(2)20-30(33(43)38-28(14-8-9-15-36)35(45)41-16-18-46-19-17-41)39-34(44)31(21-25-10-4-3-5-11-25)40-32(42)29-22-26-12-6-7-13-27(26)23-37-29/h3-7,10-13,24,28-31,37H,8-9,14-23,36H2,1-2H3,(H,38,43)(H,39,44)(H,40,42)/t28-,29+,30-,31-/m1/s1
InChIKeyWCNGSBQBKSOOGC-YXOGWZJSSA-N
MW634.82 g/mol
LogP1.43
Rot. Bonds15

About (3S)-N-[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 162646028) has the molecular formula C35H50N6O5 and a molecular weight of 634.82 g/mol. Its IUPAC name is (3S)-N-[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID162646028
Molecular FormulaC35H50N6O5
Molecular Weight634.82 g/mol
Exact Mass634.38
IUPAC Name(3S)-N-[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N[C@H](CCCCN)C(=O)N1CCOCC1
InChIInChI=1S/C35H50N6O5/c1-24(2)20-30(33(43)38-28(14-8-9-15-36)35(45)41-16-18-46-19-17-41)39-34(44)31(21-25-10-4-3-5-11-25)40-32(42)29-22-26-12-6-7-13-27(26)23-37-29/h3-7,10-13,24,28-31,37H,8-9,14-23,36H2,1-2H3,(H,38,43)(H,39,44)(H,40,42)/t28-,29+,30-,31-/m1/s1
InChIKeyWCNGSBQBKSOOGC-YXOGWZJSSA-N
XLogP1.43
TPSA154.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.82
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-N-[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 162646028) is (3S)-N-[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N[C@H](CCCCN)C(=O)N1CCOCC1.
What is the InChIKey of (3S)-N-[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is WCNGSBQBKSOOGC-YXOGWZJSSA-N. The full InChI is InChI=1S/C35H50N6O5/c1-24(2)20-30(33(43)38-28(14-8-9-15-36)35(45)41-16-18-46-19-17-41)39-34(44)31(21-25-10-4-3-5-11-25)40-32(42)29-22-26-12-6-7-13-27(26)23-37-29/h3-7,10-13,24,28-31,37H,8-9,14-23,36H2,1-2H3,(H,38,43)(H,39,44)(H,40,42)/t28-,29+,30-,31-/m1/s1.
What are the key properties of (3S)-N-[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 634.82 g/mol, XLogP of 1.43, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 162646028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).