(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-(dipyridin-2-ylmethyl)hexanamide

C37H45ClN8O5S — CID 171991116

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-(dipyridin-2-ylmethyl)hexanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccn1)c1ccccn1)C1CCOCC1
InChIInChI=1S/C37H45ClN8O5S/c1-2-31(47)42-29(22-32-43-25-13-12-24(38)21-30(25)52-32)36(49)45-33(23-14-19-51-20-15-23)37(50)44-28(11-3-6-16-39)35(48)46-34(26-9-4-7-17-40-26)27-10-5-8-18-41-27/h4-5,7-10,12-13,17-18,21,23,28-29,33-34H,2-3,6,11,14-16,19-20,22,39H2,1H3,(H,42,47)(H,44,50)(H,45,49)(H,46,48)/t28-,29-,33-/m0/s1
InChIKeyOGSSCEOTBNCPDU-DWDWHFOYSA-N
MW749.34 g/mol
LogP3.61
Rot. Bonds17

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-(dipyridin-2-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-(dipyridin-2-ylmethyl)hexanamide (PubChem CID 171991116) has the molecular formula C37H45ClN8O5S and a molecular weight of 749.34 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-(dipyridin-2-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-(dipyridin-2-ylmethyl)hexanamide
PubChem CID171991116
Molecular FormulaC37H45ClN8O5S
Molecular Weight749.34 g/mol
Exact Mass748.29
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-(dipyridin-2-ylmethyl)hexanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccn1)c1ccccn1)C1CCOCC1
InChIInChI=1S/C37H45ClN8O5S/c1-2-31(47)42-29(22-32-43-25-13-12-24(38)21-30(25)52-32)36(49)45-33(23-14-19-51-20-15-23)37(50)44-28(11-3-6-16-39)35(48)46-34(26-9-4-7-17-40-26)27-10-5-8-18-41-27/h4-5,7-10,12-13,17-18,21,23,28-29,33-34H,2-3,6,11,14-16,19-20,22,39H2,1H3,(H,42,47)(H,44,50)(H,45,49)(H,46,48)/t28-,29-,33-/m0/s1
InChIKeyOGSSCEOTBNCPDU-DWDWHFOYSA-N
XLogP3.61
TPSA190.32 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.34
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-(dipyridin-2-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-(dipyridin-2-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-(dipyridin-2-ylmethyl)hexanamide (CID 171991116) 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-(dipyridin-2-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-(dipyridin-2-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-(dipyridin-2-ylmethyl)hexanamide is CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccn1)c1ccccn1)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-(dipyridin-2-ylmethyl)hexanamide?
The InChIKey is OGSSCEOTBNCPDU-DWDWHFOYSA-N. The full InChI is InChI=1S/C37H45ClN8O5S/c1-2-31(47)42-29(22-32-43-25-13-12-24(38)21-30(25)52-32)36(49)45-33(23-14-19-51-20-15-23)37(50)44-28(11-3-6-16-39)35(48)46-34(26-9-4-7-17-40-26)27-10-5-8-18-41-27/h4-5,7-10,12-13,17-18,21,23,28-29,33-34H,2-3,6,11,14-16,19-20,22,39H2,1H3,(H,42,47)(H,44,50)(H,45,49)(H,46,48)/t28-,29-,33-/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-(dipyridin-2-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-(dipyridin-2-ylmethyl)hexanamide has a molecular weight of 749.34 g/mol, XLogP of 3.61, 17 rotatable bonds, 5 hydrogen bond donors, and 10 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-(dipyridin-2-ylmethyl)hexanamide is sourced from PubChem (CID 171991116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).