N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide

C28H38ClN5O4S — CID 135350601

IUPACN-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide
SMILESC=C(CN1CCOCC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CC)C1CCCC1
InChIInChI=1S/C28H38ClN5O4S/c1-3-25(35)31-22(15-26-32-21-9-8-20(29)14-24(21)39-26)28(37)33-23(19-6-4-5-7-19)16-30-27(36)18(2)17-34-10-12-38-13-11-34/h8-9,14,19,22-23H,2-7,10-13,15-17H2,1H3,(H,30,36)(H,31,35)(H,33,37)/t22-,23+/m0/s1
InChIKeyIQROGURZFKWSIZ-XZOQPEGZSA-N
MW576.16 g/mol
LogP3.07
Rot. Bonds12

About N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide

N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide (PubChem CID 135350601) has the molecular formula C28H38ClN5O4S and a molecular weight of 576.16 g/mol. Its IUPAC name is N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide
PubChem CID135350601
Molecular FormulaC28H38ClN5O4S
Molecular Weight576.16 g/mol
Exact Mass575.23
IUPAC NameN-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide
SMILESC=C(CN1CCOCC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CC)C1CCCC1
InChIInChI=1S/C28H38ClN5O4S/c1-3-25(35)31-22(15-26-32-21-9-8-20(29)14-24(21)39-26)28(37)33-23(19-6-4-5-7-19)16-30-27(36)18(2)17-34-10-12-38-13-11-34/h8-9,14,19,22-23H,2-7,10-13,15-17H2,1H3,(H,30,36)(H,31,35)(H,33,37)/t22-,23+/m0/s1
InChIKeyIQROGURZFKWSIZ-XZOQPEGZSA-N
XLogP3.07
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.16
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
The IUPAC name of N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide (CID 135350601) is N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide is C=C(CN1CCOCC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CC)C1CCCC1.
What is the InChIKey of N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
The InChIKey is IQROGURZFKWSIZ-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H38ClN5O4S/c1-3-25(35)31-22(15-26-32-21-9-8-20(29)14-24(21)39-26)28(37)33-23(19-6-4-5-7-19)16-30-27(36)18(2)17-34-10-12-38-13-11-34/h8-9,14,19,22-23H,2-7,10-13,15-17H2,1H3,(H,30,36)(H,31,35)(H,33,37)/t22-,23+/m0/s1.
What are the key properties of N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide has a molecular weight of 576.16 g/mol, XLogP of 3.07, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 135350601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).