1-tert-butyl-N-[(2S)-1-[[4-[3-[(6E,8Z)-4,5-dihydro-3H-azonin-7-yl]phenyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide

C30H35N5O3S — CID 154669359

About 1-tert-butyl-N-[(2S)-1-[[4-[3-[(6E,8Z)-4,5-dihydro-3H-azonin-7-yl]phenyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide

1-tert-butyl-N-[(2S)-1-[[4-[3-[(6E,8Z)-4,5-dihydro-3H-azonin-7-yl]phenyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide (PubChem CID 154669359) has the molecular formula C30H35N5O3S and a molecular weight of 545.71 g/mol. Its IUPAC name is 1-tert-butyl-N-[(2S)-1-[[4-[3-[(6E,8Z)-4,5-dihydro-3H-azonin-7-yl]phenyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[(2S)-1-[[4-[3-[(6E,8Z)-4,5-dihydro-3H-azonin-7-yl]phenyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide
• PubChem CID: 154669359
• Molecular Formula: C30H35N5O3S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.25
• IUPAC Name: 1-tert-butyl-N-[(2S)-1-[[4-[3-[(6E,8Z)-4,5-dihydro-3H-azonin-7-yl]phenyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide
• SMILES: COC[C@H](NC(=O)c1ccn(C(C)(C)C)c1)C(=O)Nc1nc(-c2cccc(C3=C/CCC/C=N/C=C\3)c2)cs1
• InChI: InChI=1S/C30H35N5O3S/c1-30(2,3)35-16-13-24(18-35)27(36)32-25(19-38-4)28(37)34-29-33-26(20-39-29)23-11-8-10-22(17-23)21-9-6-5-7-14-31-15-12-21/h8-18,20,25H,5-7,19H2,1-4H3,(H,32,36)(H,33,34,37)/b15-12-,21-9+,31-14-/t25-/m0/s1
• InChIKey: FVUJJTOQZOWDET-HYTRYUBASA-N
• XLogP: 5.90
• TPSA: 97.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(2S)-1-[[4-[3-[(6E,8Z)-4,5-dihydro-3H-azonin-7-yl]phenyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide?

The IUPAC name of 1-tert-butyl-N-[(2S)-1-[[4-[3-[(6E,8Z)-4,5-dihydro-3H-azonin-7-yl]phenyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide (CID 154669359) is 1-tert-butyl-N-[(2S)-1-[[4-[3-[(6E,8Z)-4,5-dihydro-3H-azonin-7-yl]phenyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-[(2S)-1-[[4-[3-[(6E,8Z)-4,5-dihydro-3H-azonin-7-yl]phenyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide?

The canonical SMILES for 1-tert-butyl-N-[(2S)-1-[[4-[3-[(6E,8Z)-4,5-dihydro-3H-azonin-7-yl]phenyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide is COC[C@H](NC(=O)c1ccn(C(C)(C)C)c1)C(=O)Nc1nc(-c2cccc(C3=C/CCC/C=N/C=C\3)c2)cs1.

What is the InChIKey of 1-tert-butyl-N-[(2S)-1-[[4-[3-[(6E,8Z)-4,5-dihydro-3H-azonin-7-yl]phenyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide?

The InChIKey is FVUJJTOQZOWDET-HYTRYUBASA-N. The full InChI is InChI=1S/C30H35N5O3S/c1-30(2,3)35-16-13-24(18-35)27(36)32-25(19-38-4)28(37)34-29-33-26(20-39-29)23-11-8-10-22(17-23)21-9-6-5-7-14-31-15-12-21/h8-18,20,25H,5-7,19H2,1-4H3,(H,32,36)(H,33,34,37)/b15-12-,21-9+,31-14-/t25-/m0/s1.

What are the key properties of 1-tert-butyl-N-[(2S)-1-[[4-[3-[(6E,8Z)-4,5-dihydro-3H-azonin-7-yl]phenyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide?

1-tert-butyl-N-[(2S)-1-[[4-[3-[(6E,8Z)-4,5-dihydro-3H-azonin-7-yl]phenyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide has a molecular weight of 545.71 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[(2S)-1-[[4-[3-[(6E,8Z)-4,5-dihydro-3H-azonin-7-yl]phenyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 154669359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).