N-[(2S)-2-[[(2S)-2-(butan-2-ylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-4-piperidin-1-ylbutanamide

C30H46ClN5O3S — CID 142454492

About N-[(2S)-2-[[(2S)-2-(butan-2-ylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-4-piperidin-1-ylbutanamide

N-[(2S)-2-[[(2S)-2-(butan-2-ylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-4-piperidin-1-ylbutanamide (PubChem CID 142454492) has the molecular formula C30H46ClN5O3S and a molecular weight of 592.25 g/mol. Its IUPAC name is N-[(2S)-2-[[(2S)-2-(butan-2-ylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-4-piperidin-1-ylbutanamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[[(2S)-2-(butan-2-ylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-4-piperidin-1-ylbutanamide
• PubChem CID: 142454492
• Molecular Formula: C30H46ClN5O3S
• Molecular Weight: 592.25 g/mol
• Exact Mass: 591.30
• IUPAC Name: N-[(2S)-2-[[(2S)-2-(butan-2-ylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-4-piperidin-1-ylbutanamide
• SMILES: CCC(C)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CNC(=O)CCCN1CCCCC1)C1CCOCC1
• InChI: InChI=1S/C30H46ClN5O3S/c1-3-21(2)33-25(19-29-34-24-10-9-23(31)18-27(24)40-29)30(38)35-26(22-11-16-39-17-12-22)20-32-28(37)8-7-15-36-13-5-4-6-14-36/h9-10,18,21-22,25-26,33H,3-8,11-17,19-20H2,1-2H3,(H,32,37)(H,35,38)/t21?,25-,26+/m0/s1
• InChIKey: PSDKHYNNLBBNIR-PBTPRMJDSA-N
• XLogP: 4.54
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.25
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[(2S)-2-(butan-2-ylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-4-piperidin-1-ylbutanamide?

The IUPAC name of N-[(2S)-2-[[(2S)-2-(butan-2-ylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-4-piperidin-1-ylbutanamide (CID 142454492) is N-[(2S)-2-[[(2S)-2-(butan-2-ylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-4-piperidin-1-ylbutanamide.

What is the SMILES notation for N-[(2S)-2-[[(2S)-2-(butan-2-ylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-4-piperidin-1-ylbutanamide?

The canonical SMILES for N-[(2S)-2-[[(2S)-2-(butan-2-ylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-4-piperidin-1-ylbutanamide is CCC(C)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CNC(=O)CCCN1CCCCC1)C1CCOCC1.

What is the InChIKey of N-[(2S)-2-[[(2S)-2-(butan-2-ylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-4-piperidin-1-ylbutanamide?

The InChIKey is PSDKHYNNLBBNIR-PBTPRMJDSA-N. The full InChI is InChI=1S/C30H46ClN5O3S/c1-3-21(2)33-25(19-29-34-24-10-9-23(31)18-27(24)40-29)30(38)35-26(22-11-16-39-17-12-22)20-32-28(37)8-7-15-36-13-5-4-6-14-36/h9-10,18,21-22,25-26,33H,3-8,11-17,19-20H2,1-2H3,(H,32,37)(H,35,38)/t21?,25-,26+/m0/s1.

What are the key properties of N-[(2S)-2-[[(2S)-2-(butan-2-ylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-4-piperidin-1-ylbutanamide?

N-[(2S)-2-[[(2S)-2-(butan-2-ylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-4-piperidin-1-ylbutanamide has a molecular weight of 592.25 g/mol, XLogP of 4.54, 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-(butan-2-ylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-4-piperidin-1-ylbutanamide is sourced from PubChem (CID 142454492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).