N-[(3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methyl-3-pyrrolidin-1-ylpropanamide

C29H45N5O3S — CID 167016489

IUPACN-[(3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methyl-3-pyrrolidin-1-ylpropanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)NC(CNC(=O)C(C)CN1CCCC1)[C@@H](C)CC
InChIInChI=1S/C29H45N5O3S/c1-6-19(4)24(17-30-28(36)20(5)18-34-13-9-10-14-34)33-29(37)23(31-26(35)8-3)16-27-32-22-12-11-21(7-2)15-25(22)38-27/h11-12,15,19-20,23-24H,6-10,13-14,16-18H2,1-5H3,(H,30,36)(H,31,35)(H,33,37)/t19-,20?,23-,24?/m0/s1
InChIKeyUZVYEJQUXCQEOU-NKXPOYLMSA-N
MW543.78 g/mol
LogP3.67
Rot. Bonds14

About N-[(3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methyl-3-pyrrolidin-1-ylpropanamide

N-[(3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methyl-3-pyrrolidin-1-ylpropanamide (PubChem CID 167016489) has the molecular formula C29H45N5O3S and a molecular weight of 543.78 g/mol. Its IUPAC name is N-[(3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methyl-3-pyrrolidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[(3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methyl-3-pyrrolidin-1-ylpropanamide
PubChem CID167016489
Molecular FormulaC29H45N5O3S
Molecular Weight543.78 g/mol
Exact Mass543.32
IUPAC NameN-[(3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methyl-3-pyrrolidin-1-ylpropanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)NC(CNC(=O)C(C)CN1CCCC1)[C@@H](C)CC
InChIInChI=1S/C29H45N5O3S/c1-6-19(4)24(17-30-28(36)20(5)18-34-13-9-10-14-34)33-29(37)23(31-26(35)8-3)16-27-32-22-12-11-21(7-2)15-25(22)38-27/h11-12,15,19-20,23-24H,6-10,13-14,16-18H2,1-5H3,(H,30,36)(H,31,35)(H,33,37)/t19-,20?,23-,24?/m0/s1
InChIKeyUZVYEJQUXCQEOU-NKXPOYLMSA-N
XLogP3.67
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.78
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methyl-3-pyrrolidin-1-ylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methyl-3-pyrrolidin-1-ylpropanamide?
The IUPAC name of N-[(3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methyl-3-pyrrolidin-1-ylpropanamide (CID 167016489) is N-[(3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methyl-3-pyrrolidin-1-ylpropanamide.
What is the SMILES notation for N-[(3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methyl-3-pyrrolidin-1-ylpropanamide?
The canonical SMILES for N-[(3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methyl-3-pyrrolidin-1-ylpropanamide is CCC(=O)N[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)NC(CNC(=O)C(C)CN1CCCC1)[C@@H](C)CC.
What is the InChIKey of N-[(3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methyl-3-pyrrolidin-1-ylpropanamide?
The InChIKey is UZVYEJQUXCQEOU-NKXPOYLMSA-N. The full InChI is InChI=1S/C29H45N5O3S/c1-6-19(4)24(17-30-28(36)20(5)18-34-13-9-10-14-34)33-29(37)23(31-26(35)8-3)16-27-32-22-12-11-21(7-2)15-25(22)38-27/h11-12,15,19-20,23-24H,6-10,13-14,16-18H2,1-5H3,(H,30,36)(H,31,35)(H,33,37)/t19-,20?,23-,24?/m0/s1.
What are the key properties of N-[(3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methyl-3-pyrrolidin-1-ylpropanamide?
N-[(3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methyl-3-pyrrolidin-1-ylpropanamide has a molecular weight of 543.78 g/mol, XLogP of 3.67, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methyl-3-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 167016489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).