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

C32H47N5O4S — CID 147221508

IUPACN-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylethyl]-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)CCC)C1CCCC1
InChIInChI=1S/C32H47N5O4S/c1-5-8-29(38)34-26(18-30-35-25-12-11-24(21(2)3)17-28(25)42-30)32(40)36-27(23-9-6-7-10-23)19-33-31(39)22(4)20-37-13-15-41-16-14-37/h11-12,17,21,23,26-27H,4-10,13-16,18-20H2,1-3H3,(H,33,39)(H,34,38)(H,36,40)/t26-,27+/m0/s1
InChIKeyCHDUWSFWFDKBJI-RRPNLBNLSA-N
MW597.83 g/mol
LogP3.93
Rot. Bonds14

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

N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide (PubChem CID 147221508) has the molecular formula C32H47N5O4S and a molecular weight of 597.83 g/mol. Its IUPAC name is N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide
PubChem CID147221508
Molecular FormulaC32H47N5O4S
Molecular Weight597.83 g/mol
Exact Mass597.33
IUPAC NameN-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylethyl]-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)CCC)C1CCCC1
InChIInChI=1S/C32H47N5O4S/c1-5-8-29(38)34-26(18-30-35-25-12-11-24(21(2)3)17-28(25)42-30)32(40)36-27(23-9-6-7-10-23)19-33-31(39)22(4)20-37-13-15-41-16-14-37/h11-12,17,21,23,26-27H,4-10,13-16,18-20H2,1-3H3,(H,33,39)(H,34,38)(H,36,40)/t26-,27+/m0/s1
InChIKeyCHDUWSFWFDKBJI-RRPNLBNLSA-N
XLogP3.93
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.83
LogP ≤ 53.93
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)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
The IUPAC name of N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide (CID 147221508) is N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)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(C(C)C)cc2s1)NC(=O)CCC)C1CCCC1.
What is the InChIKey of N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
The InChIKey is CHDUWSFWFDKBJI-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H47N5O4S/c1-5-8-29(38)34-26(18-30-35-25-12-11-24(21(2)3)17-28(25)42-30)32(40)36-27(23-9-6-7-10-23)19-33-31(39)22(4)20-37-13-15-41-16-14-37/h11-12,17,21,23,26-27H,4-10,13-16,18-20H2,1-3H3,(H,33,39)(H,34,38)(H,36,40)/t26-,27+/m0/s1.
What are the key properties of N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide has a molecular weight of 597.83 g/mol, XLogP of 3.93, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 147221508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).