(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-(pyridin-4-ylmethyl)hexanamide

C32H42ClN7O5S — CID 142442579

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-(pyridin-4-ylmethyl)hexanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccncc1)C1CCOCC1
InChIInChI=1S/C32H42ClN7O5S/c1-2-27(41)37-25(18-28-38-23-7-6-22(33)17-26(23)46-28)31(43)40-29(21-10-15-45-16-11-21)32(44)39-24(5-3-4-12-34)30(42)36-19-20-8-13-35-14-9-20/h6-9,13-14,17,21,24-25,29H,2-5,10-12,15-16,18-19,34H2,1H3,(H,36,42)(H,37,41)(H,39,44)(H,40,43)/t24-,25-,29-/m0/s1
InChIKeyIXVNAEAVOJMBPZ-QEMZJVQQSA-N
MW672.25 g/mol
LogP2.62
Rot. Bonds16

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-(pyridin-4-ylmethyl)hexanamide

(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-(pyridin-4-ylmethyl)hexanamide (PubChem CID 142442579) has the molecular formula C32H42ClN7O5S and a molecular weight of 672.25 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-(pyridin-4-ylmethyl)hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-(pyridin-4-ylmethyl)hexanamide
PubChem CID142442579
Molecular FormulaC32H42ClN7O5S
Molecular Weight672.25 g/mol
Exact Mass671.27
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-(pyridin-4-ylmethyl)hexanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccncc1)C1CCOCC1
InChIInChI=1S/C32H42ClN7O5S/c1-2-27(41)37-25(18-28-38-23-7-6-22(33)17-26(23)46-28)31(43)40-29(21-10-15-45-16-11-21)32(44)39-24(5-3-4-12-34)30(42)36-19-20-8-13-35-14-9-20/h6-9,13-14,17,21,24-25,29H,2-5,10-12,15-16,18-19,34H2,1H3,(H,36,42)(H,37,41)(H,39,44)(H,40,43)/t24-,25-,29-/m0/s1
InChIKeyIXVNAEAVOJMBPZ-QEMZJVQQSA-N
XLogP2.62
TPSA177.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.25
LogP ≤ 52.62
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-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-(pyridin-4-ylmethyl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-(pyridin-4-ylmethyl)hexanamide?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-(pyridin-4-ylmethyl)hexanamide (CID 142442579) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-(pyridin-4-ylmethyl)hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-(pyridin-4-ylmethyl)hexanamide?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-(pyridin-4-ylmethyl)hexanamide is CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccncc1)C1CCOCC1.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-(pyridin-4-ylmethyl)hexanamide?
The InChIKey is IXVNAEAVOJMBPZ-QEMZJVQQSA-N. The full InChI is InChI=1S/C32H42ClN7O5S/c1-2-27(41)37-25(18-28-38-23-7-6-22(33)17-26(23)46-28)31(43)40-29(21-10-15-45-16-11-21)32(44)39-24(5-3-4-12-34)30(42)36-19-20-8-13-35-14-9-20/h6-9,13-14,17,21,24-25,29H,2-5,10-12,15-16,18-19,34H2,1H3,(H,36,42)(H,37,41)(H,39,44)(H,40,43)/t24-,25-,29-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-(pyridin-4-ylmethyl)hexanamide?
(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-(pyridin-4-ylmethyl)hexanamide has a molecular weight of 672.25 g/mol, XLogP of 2.62, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-(pyridin-4-ylmethyl)hexanamide is sourced from PubChem (CID 142442579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).