CID 170603487

C58H78BF2N10O4 — CID 170603487

IUPAC—

SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCC[C@H]([B][C@H]3CCCN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CC(C)(C)c5[nH]c(=O)c(Cc6ccc(F)cc6)cc54)C3)C2)CN1

InChIInChI=1S/C58H78BF2N10O4/c1-37-27-68(33-51(72)70-35-57(3,4)53-49(70)23-41(55(74)64-53)21-39-11-15-45(60)16-12-39)47(25-62-37)31-66-19-7-9-43(29-66)59-44-10-8-20-67(30-44)32-48-26-63-38(2)28-69(48)34-52(73)71-36-58(5,6)54-50(71)24-42(56(75)65-54)22-40-13-17-46(61)18-14-40/h11-18,23-24,37-38,43-44,47-48,62-63H,7-10,19-22,25-36H2,1-6H3,(H,64,74)(H,65,75)/t37-,38-,43+,44+,47-,48-/m1/s1

InChIKeyKJEGPHOIOUHNRQ-VTBDABNASA-N

MW1028.14 g/mol

LogP5.27

Rot. Bonds14

About CID 170603487

CID 170603487 (PubChem CID 170603487) has the molecular formula C58H78BF2N10O4 and a molecular weight of 1028.14 g/mol.

Molecular Properties

Compound Name	CID 170603487
PubChem CID	170603487
Molecular Formula	C58H78BF2N10O4
Molecular Weight	1028.14 g/mol
Exact Mass	1027.63
IUPAC Name	—
SMILES	C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCC[C@H]([B][C@H]3CCCN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CC(C)(C)c5[nH]c(=O)c(Cc6ccc(F)cc6)cc54)C3)C2)CN1
InChI	InChI=1S/C58H78BF2N10O4/c1-37-27-68(33-51(72)70-35-57(3,4)53-49(70)23-41(55(74)64-53)21-39-11-15-45(60)16-12-39)47(25-62-37)31-66-19-7-9-43(29-66)59-44-10-8-20-67(30-44)32-48-26-63-38(2)28-69(48)34-52(73)71-36-58(5,6)54-50(71)24-42(56(75)65-54)22-40-13-17-46(61)18-14-40/h11-18,23-24,37-38,43-44,47-48,62-63H,7-10,19-22,25-36H2,1-6H3,(H,64,74)(H,65,75)/t37-,38-,43+,44+,47-,48-/m1/s1
InChIKey	KJEGPHOIOUHNRQ-VTBDABNASA-N
XLogP	5.27
TPSA	143.36 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	14
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.14
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 170603487?

The IUPAC name of CID 170603487 (CID 170603487) is not available.

What is the SMILES notation for CID 170603487?

The canonical SMILES for CID 170603487 is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCC[C@H]([B][C@H]3CCCN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CC(C)(C)c5[nH]c(=O)c(Cc6ccc(F)cc6)cc54)C3)C2)CN1.

What is the InChIKey of CID 170603487?

The InChIKey is KJEGPHOIOUHNRQ-VTBDABNASA-N. The full InChI is InChI=1S/C58H78BF2N10O4/c1-37-27-68(33-51(72)70-35-57(3,4)53-49(70)23-41(55(74)64-53)21-39-11-15-45(60)16-12-39)47(25-62-37)31-66-19-7-9-43(29-66)59-44-10-8-20-67(30-44)32-48-26-63-38(2)28-69(48)34-52(73)71-36-58(5,6)54-50(71)24-42(56(75)65-54)22-40-13-17-46(61)18-14-40/h11-18,23-24,37-38,43-44,47-48,62-63H,7-10,19-22,25-36H2,1-6H3,(H,64,74)(H,65,75)/t37-,38-,43+,44+,47-,48-/m1/s1.

What are the key properties of CID 170603487?

CID 170603487 has a molecular weight of 1028.14 g/mol, XLogP of 5.27, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 170603487 is sourced from PubChem (CID 170603487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).