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

C34H45N5O3S2 — CID 167016847

IUPACN-[(2S)-2-[[2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide
SMILESC=C(CN1CCSCC1)C(=O)NC[C@H](Cc1ccccc1)NC(=O)C(Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CCC
InChIInChI=1S/C34H45N5O3S2/c1-5-9-31(40)37-29(20-32-38-28-13-12-26(23(2)3)19-30(28)44-32)34(42)36-27(18-25-10-7-6-8-11-25)21-35-33(41)24(4)22-39-14-16-43-17-15-39/h6-8,10-13,19,23,27,29H,4-5,9,14-18,20-22H2,1-3H3,(H,35,41)(H,36,42)(H,37,40)/t27-,29?/m0/s1
InChIKeyAUTDYTFCXRKPND-BVOOQYFDSA-N
MW635.90 g/mol
LogP4.70
Rot. Bonds15

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

N-[(2S)-2-[[2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide (PubChem CID 167016847) has the molecular formula C34H45N5O3S2 and a molecular weight of 635.90 g/mol. Its IUPAC name is N-[(2S)-2-[[2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-2-[[2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide
PubChem CID167016847
Molecular FormulaC34H45N5O3S2
Molecular Weight635.90 g/mol
Exact Mass635.30
IUPAC NameN-[(2S)-2-[[2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide
SMILESC=C(CN1CCSCC1)C(=O)NC[C@H](Cc1ccccc1)NC(=O)C(Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CCC
InChIInChI=1S/C34H45N5O3S2/c1-5-9-31(40)37-29(20-32-38-28-13-12-26(23(2)3)19-30(28)44-32)34(42)36-27(18-25-10-7-6-8-11-25)21-35-33(41)24(4)22-39-14-16-43-17-15-39/h6-8,10-13,19,23,27,29H,4-5,9,14-18,20-22H2,1-3H3,(H,35,41)(H,36,42)(H,37,40)/t27-,29?/m0/s1
InChIKeyAUTDYTFCXRKPND-BVOOQYFDSA-N
XLogP4.70
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.90
LogP ≤ 54.70
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-[[2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide?
The IUPAC name of N-[(2S)-2-[[2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide (CID 167016847) is N-[(2S)-2-[[2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-[(2S)-2-[[2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for N-[(2S)-2-[[2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide is C=C(CN1CCSCC1)C(=O)NC[C@H](Cc1ccccc1)NC(=O)C(Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CCC.
What is the InChIKey of N-[(2S)-2-[[2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide?
The InChIKey is AUTDYTFCXRKPND-BVOOQYFDSA-N. The full InChI is InChI=1S/C34H45N5O3S2/c1-5-9-31(40)37-29(20-32-38-28-13-12-26(23(2)3)19-30(28)44-32)34(42)36-27(18-25-10-7-6-8-11-25)21-35-33(41)24(4)22-39-14-16-43-17-15-39/h6-8,10-13,19,23,27,29H,4-5,9,14-18,20-22H2,1-3H3,(H,35,41)(H,36,42)(H,37,40)/t27-,29?/m0/s1.
What are the key properties of N-[(2S)-2-[[2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide?
N-[(2S)-2-[[2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide has a molecular weight of 635.90 g/mol, XLogP of 4.70, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 167016847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).