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

C31H45N5O4S — CID 148796940

IUPACN-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide
SMILESC=C(CN1CCOCC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC)C1CCCC1
InChIInChI=1S/C31H45N5O4S/c1-5-28(37)33-25(17-29-34-24-11-10-23(20(2)3)16-27(24)41-29)31(39)35-26(22-8-6-7-9-22)18-32-30(38)21(4)19-36-12-14-40-15-13-36/h10-11,16,20,22,25-26H,4-9,12-15,17-19H2,1-3H3,(H,32,38)(H,33,37)(H,35,39)/t25-,26+/m0/s1
InChIKeyONGRAULWXBJCBZ-IZZNHLLZSA-N
MW583.80 g/mol
LogP3.54
Rot. Bonds13

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

N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide (PubChem CID 148796940) has the molecular formula C31H45N5O4S and a molecular weight of 583.80 g/mol. Its IUPAC name is N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide
PubChem CID148796940
Molecular FormulaC31H45N5O4S
Molecular Weight583.80 g/mol
Exact Mass583.32
IUPAC NameN-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide
SMILESC=C(CN1CCOCC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC)C1CCCC1
InChIInChI=1S/C31H45N5O4S/c1-5-28(37)33-25(17-29-34-24-11-10-23(20(2)3)16-27(24)41-29)31(39)35-26(22-8-6-7-9-22)18-32-30(38)21(4)19-36-12-14-40-15-13-36/h10-11,16,20,22,25-26H,4-9,12-15,17-19H2,1-3H3,(H,32,38)(H,33,37)(H,35,39)/t25-,26+/m0/s1
InChIKeyONGRAULWXBJCBZ-IZZNHLLZSA-N
XLogP3.54
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.80
LogP ≤ 53.54
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-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
The IUPAC name of N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide (CID 148796940) is N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide is C=C(CN1CCOCC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC)C1CCCC1.
What is the InChIKey of N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
The InChIKey is ONGRAULWXBJCBZ-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H45N5O4S/c1-5-28(37)33-25(17-29-34-24-11-10-23(20(2)3)16-27(24)41-29)31(39)35-26(22-8-6-7-9-22)18-32-30(38)21(4)19-36-12-14-40-15-13-36/h10-11,16,20,22,25-26H,4-9,12-15,17-19H2,1-3H3,(H,32,38)(H,33,37)(H,35,39)/t25-,26+/m0/s1.
What are the key properties of N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide has a molecular weight of 583.80 g/mol, XLogP of 3.54, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 148796940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).