(2S)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-2-methyl-3-morpholin-4-ylpropanamide

C30H38ClN5O4S — CID 142442612

IUPAC(2S)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-2-methyl-3-morpholin-4-ylpropanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CNC(=O)[C@@H](C)CN1CCOCC1)Cc1ccccc1
InChIInChI=1S/C30H38ClN5O4S/c1-3-27(37)34-25(17-28-35-24-10-9-22(31)16-26(24)41-28)30(39)33-23(15-21-7-5-4-6-8-21)18-32-29(38)20(2)19-36-11-13-40-14-12-36/h4-10,16,20,23,25H,3,11-15,17-19H2,1-2H3,(H,32,38)(H,33,39)(H,34,37)/t20-,23-,25-/m0/s1
InChIKeyMKKTVEMXZACJEX-OPHFCASCSA-N
MW600.19 g/mol
LogP3.20
Rot. Bonds13

About (2S)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-2-methyl-3-morpholin-4-ylpropanamide

(2S)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-2-methyl-3-morpholin-4-ylpropanamide (PubChem CID 142442612) has the molecular formula C30H38ClN5O4S and a molecular weight of 600.19 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-2-methyl-3-morpholin-4-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-2-methyl-3-morpholin-4-ylpropanamide
PubChem CID142442612
Molecular FormulaC30H38ClN5O4S
Molecular Weight600.19 g/mol
Exact Mass599.23
IUPAC Name(2S)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-2-methyl-3-morpholin-4-ylpropanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CNC(=O)[C@@H](C)CN1CCOCC1)Cc1ccccc1
InChIInChI=1S/C30H38ClN5O4S/c1-3-27(37)34-25(17-28-35-24-10-9-22(31)16-26(24)41-28)30(39)33-23(15-21-7-5-4-6-8-21)18-32-29(38)20(2)19-36-11-13-40-14-12-36/h4-10,16,20,23,25H,3,11-15,17-19H2,1-2H3,(H,32,38)(H,33,39)(H,34,37)/t20-,23-,25-/m0/s1
InChIKeyMKKTVEMXZACJEX-OPHFCASCSA-N
XLogP3.20
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.19
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-2-methyl-3-morpholin-4-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-2-methyl-3-morpholin-4-ylpropanamide?
The IUPAC name of (2S)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-2-methyl-3-morpholin-4-ylpropanamide (CID 142442612) is (2S)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-2-methyl-3-morpholin-4-ylpropanamide.
What is the SMILES notation for (2S)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-2-methyl-3-morpholin-4-ylpropanamide?
The canonical SMILES for (2S)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-2-methyl-3-morpholin-4-ylpropanamide is CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CNC(=O)[C@@H](C)CN1CCOCC1)Cc1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-2-methyl-3-morpholin-4-ylpropanamide?
The InChIKey is MKKTVEMXZACJEX-OPHFCASCSA-N. The full InChI is InChI=1S/C30H38ClN5O4S/c1-3-27(37)34-25(17-28-35-24-10-9-22(31)16-26(24)41-28)30(39)33-23(15-21-7-5-4-6-8-21)18-32-29(38)20(2)19-36-11-13-40-14-12-36/h4-10,16,20,23,25H,3,11-15,17-19H2,1-2H3,(H,32,38)(H,33,39)(H,34,37)/t20-,23-,25-/m0/s1.
What are the key properties of (2S)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-2-methyl-3-morpholin-4-ylpropanamide?
(2S)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-2-methyl-3-morpholin-4-ylpropanamide has a molecular weight of 600.19 g/mol, XLogP of 3.20, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-2-methyl-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 142442612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).