(2S)-6-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2S)-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]hexanamide

C39H49N7O5S — CID 142442643

IUPAC(2S)-6-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2S)-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]hexanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@@H](Cc1ccccn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCOc2ccccc21
InChIInChI=1S/C39H49N7O5S/c1-4-35(47)42-32(23-36-43-29-16-15-25(24(2)3)21-34(29)52-36)39(50)46-31(22-26-11-8-10-19-41-26)38(49)45-30(13-7-9-18-40)37(48)44-28-17-20-51-33-14-6-5-12-27(28)33/h5-6,8,10-12,14-16,19,21,24,28,30-32H,4,7,9,13,17-18,20,22-23,40H2,1-3H3,(H,42,47)(H,44,48)(H,45,49)(H,46,50)/t28-,30+,31+,32+/m1/s1
InChIKeyDDQMOSZVCNQJJU-DNUNIWOASA-N
MW727.93 g/mol
LogP4.23
Rot. Bonds17

About (2S)-6-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2S)-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]hexanamide

(2S)-6-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2S)-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]hexanamide (PubChem CID 142442643) has the molecular formula C39H49N7O5S and a molecular weight of 727.93 g/mol. Its IUPAC name is (2S)-6-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2S)-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2S)-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]hexanamide
PubChem CID142442643
Molecular FormulaC39H49N7O5S
Molecular Weight727.93 g/mol
Exact Mass727.35
IUPAC Name(2S)-6-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2S)-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]hexanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@@H](Cc1ccccn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCOc2ccccc21
InChIInChI=1S/C39H49N7O5S/c1-4-35(47)42-32(23-36-43-29-16-15-25(24(2)3)21-34(29)52-36)39(50)46-31(22-26-11-8-10-19-41-26)38(49)45-30(13-7-9-18-40)37(48)44-28-17-20-51-33-14-6-5-12-27(28)33/h5-6,8,10-12,14-16,19,21,24,28,30-32H,4,7,9,13,17-18,20,22-23,40H2,1-3H3,(H,42,47)(H,44,48)(H,45,49)(H,46,50)/t28-,30+,31+,32+/m1/s1
InChIKeyDDQMOSZVCNQJJU-DNUNIWOASA-N
XLogP4.23
TPSA177.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.93
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2S)-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2S)-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2S)-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]hexanamide (CID 142442643) is (2S)-6-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2S)-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2S)-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2S)-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]hexanamide is CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@@H](Cc1ccccn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCOc2ccccc21.
What is the InChIKey of (2S)-6-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2S)-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]hexanamide?
The InChIKey is DDQMOSZVCNQJJU-DNUNIWOASA-N. The full InChI is InChI=1S/C39H49N7O5S/c1-4-35(47)42-32(23-36-43-29-16-15-25(24(2)3)21-34(29)52-36)39(50)46-31(22-26-11-8-10-19-41-26)38(49)45-30(13-7-9-18-40)37(48)44-28-17-20-51-33-14-6-5-12-27(28)33/h5-6,8,10-12,14-16,19,21,24,28,30-32H,4,7,9,13,17-18,20,22-23,40H2,1-3H3,(H,42,47)(H,44,48)(H,45,49)(H,46,50)/t28-,30+,31+,32+/m1/s1.
What are the key properties of (2S)-6-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2S)-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]hexanamide?
(2S)-6-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2S)-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]hexanamide has a molecular weight of 727.93 g/mol, XLogP of 4.23, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2S)-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]hexanamide is sourced from PubChem (CID 142442643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).