CID 159918128

C76H109GaN17O22 — CID 159918128

IUPAC—

SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O.[68Ga]

InChIInChI=1S/C76H109N17O22.Ga/c1-45(2)32-54(68(107)87-58(72(111)89-61(44-95)75(114)115)36-49-38-80-52-17-10-9-16-51(49)52)83-69(108)57(35-48-19-21-50(96)22-20-48)84-67(106)53(18-11-23-79-76(77)78)82-74(113)60(43-94)88-71(110)56(34-47-14-7-4-8-15-47)85-70(109)55(33-46-12-5-3-6-13-46)86-73(112)59(37-63(98)99)81-62(97)39-90-24-26-91(40-64(100)101)28-30-93(42-66(104)105)31-29-92(27-25-90)41-65(102)103;/h4,7-10,14-17,19-22,38,45-46,53-61,80,94-96H,3,5-6,11-13,18,23-37,39-44H2,1-2H3,(H,81,97)(H,82,113)(H,83,108)(H,84,106)(H,85,109)(H,86,112)(H,87,107)(H,88,110)(H,89,111)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,114,115)(H4,77,78,79);/t53?,54-,55-,56?,57-,58-,59+,60?,61-;/m0./s1/i;1-2

InChIKeyFDGRJMGUMCLYFB-SCSXMFASSA-N

MW1680.73 g/mol

LogP-4.03

Rot. Bonds44

About CID 159918128

CID 159918128 (PubChem CID 159918128) has the molecular formula C76H109GaN17O22 and a molecular weight of 1680.73 g/mol.

Molecular Properties

Compound Name	CID 159918128
PubChem CID	159918128
Molecular Formula	C76H109GaN17O22
Molecular Weight	1680.73 g/mol
Exact Mass	1679.72
IUPAC Name	—
SMILES	CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O.[68Ga]
InChI	InChI=1S/C76H109N17O22.Ga/c1-45(2)32-54(68(107)87-58(72(111)89-61(44-95)75(114)115)36-49-38-80-52-17-10-9-16-51(49)52)83-69(108)57(35-48-19-21-50(96)22-20-48)84-67(106)53(18-11-23-79-76(77)78)82-74(113)60(43-94)88-71(110)56(34-47-14-7-4-8-15-47)85-70(109)55(33-46-12-5-3-6-13-46)86-73(112)59(37-63(98)99)81-62(97)39-90-24-26-91(40-64(100)101)28-30-93(42-66(104)105)31-29-92(27-25-90)41-65(102)103;/h4,7-10,14-17,19-22,38,45-46,53-61,80,94-96H,3,5-6,11-13,18,23-37,39-44H2,1-2H3,(H,81,97)(H,82,113)(H,83,108)(H,84,106)(H,85,109)(H,86,112)(H,87,107)(H,88,110)(H,89,111)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,114,115)(H4,77,78,79);/t53?,54-,55-,56?,57-,58-,59+,60?,61-;/m0./s1/i;1-2
InChIKey	FDGRJMGUMCLYFB-SCSXMFASSA-N
XLogP	-4.03
TPSA	602.24 Å²
H-Bond Donors	20
H-Bond Acceptors	22
Rotatable Bonds	44
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1680.73
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159918128?

The IUPAC name of CID 159918128 (CID 159918128) is not available.

What is the SMILES notation for CID 159918128?

The canonical SMILES for CID 159918128 is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O.[68Ga].

What is the InChIKey of CID 159918128?

The InChIKey is FDGRJMGUMCLYFB-SCSXMFASSA-N. The full InChI is InChI=1S/C76H109N17O22.Ga/c1-45(2)32-54(68(107)87-58(72(111)89-61(44-95)75(114)115)36-49-38-80-52-17-10-9-16-51(49)52)83-69(108)57(35-48-19-21-50(96)22-20-48)84-67(106)53(18-11-23-79-76(77)78)82-74(113)60(43-94)88-71(110)56(34-47-14-7-4-8-15-47)85-70(109)55(33-46-12-5-3-6-13-46)86-73(112)59(37-63(98)99)81-62(97)39-90-24-26-91(40-64(100)101)28-30-93(42-66(104)105)31-29-92(27-25-90)41-65(102)103;/h4,7-10,14-17,19-22,38,45-46,53-61,80,94-96H,3,5-6,11-13,18,23-37,39-44H2,1-2H3,(H,81,97)(H,82,113)(H,83,108)(H,84,106)(H,85,109)(H,86,112)(H,87,107)(H,88,110)(H,89,111)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,114,115)(H4,77,78,79);/t53?,54-,55-,56?,57-,58-,59+,60?,61-;/m0./s1/i;1-2.

What are the key properties of CID 159918128?

CID 159918128 has a molecular weight of 1680.73 g/mol, XLogP of -4.03, 44 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159918128 is sourced from PubChem (CID 159918128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).