CID 154988618

About CID 154988618

CID 154988618 (PubChem CID 154988618) has the molecular formula C81H92N24O12S2 and a molecular weight of 1657.92 g/mol.

Molecular Properties

Compound Name	CID 154988618
PubChem CID	154988618
Molecular Formula	C81H92N24O12S2
Molecular Weight	1657.92 g/mol
Exact Mass	1656.68
IUPAC Name	—
SMILES	O=C1N[C@H]2CSS[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)C3(CCNCC3)NC2=O)C(=O)NC2(CCNCC2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChI	InChI=1S/C81H92N24O12S2/c106-67-58(27-46-11-3-1-4-12-46)95-73(112)65(34-53-40-87-45-93-53)102-79(117)81(21-25-83-26-22-81)105-76(115)77-103-74(113)61(30-49-36-89-57-18-10-8-16-55(49)57)97-71(110)63(32-51-38-85-43-91-51)99-68(107)59(28-47-13-5-2-6-14-47)94-72(111)64(33-52-39-86-44-92-52)101-78(116)80(19-23-82-24-20-80)104-75(114)66(41-118-119-77)100-69(108)60(29-48-35-88-56-17-9-7-15-54(48)56)96-70(109)62(98-67)31-50-37-84-42-90-50/h1-18,35-40,42-45,58-66,77,82-83,88-89H,19-34,41H2,(H,84,90)(H,85,91)(H,86,92)(H,87,93)(H,94,111)(H,95,112)(H,96,109)(H,97,110)(H,98,106)(H,99,107)(H,100,108)(H,101,116)(H,102,117)(H,103,113)(H,104,114)(H,105,115)/t58-,59-,60+,61+,62+,63+,64+,65+,66+,77+/m1/s1
InChIKey	FTAPOFDZIMMYRA-INYNPOLPSA-N
XLogP	-0.53
TPSA	519.56 Å²
H-Bond Donors	20
H-Bond Acceptors	20
Rotatable Bonds	16
Heavy Atoms	119
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1657.92
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 154988618?

The IUPAC name of CID 154988618 (CID 154988618) is not available.

What is the SMILES notation for CID 154988618?

The canonical SMILES for CID 154988618 is O=C1N[C@H]2CSS[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)C3(CCNCC3)NC2=O)C(=O)NC2(CCNCC2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12.

What is the InChIKey of CID 154988618?

The InChIKey is FTAPOFDZIMMYRA-INYNPOLPSA-N. The full InChI is InChI=1S/C81H92N24O12S2/c106-67-58(27-46-11-3-1-4-12-46)95-73(112)65(34-53-40-87-45-93-53)102-79(117)81(21-25-83-26-22-81)105-76(115)77-103-74(113)61(30-49-36-89-57-18-10-8-16-55(49)57)97-71(110)63(32-51-38-85-43-91-51)99-68(107)59(28-47-13-5-2-6-14-47)94-72(111)64(33-52-39-86-44-92-52)101-78(116)80(19-23-82-24-20-80)104-75(114)66(41-118-119-77)100-69(108)60(29-48-35-88-56-17-9-7-15-54(48)56)96-70(109)62(98-67)31-50-37-84-42-90-50/h1-18,35-40,42-45,58-66,77,82-83,88-89H,19-34,41H2,(H,84,90)(H,85,91)(H,86,92)(H,87,93)(H,94,111)(H,95,112)(H,96,109)(H,97,110)(H,98,106)(H,99,107)(H,100,108)(H,101,116)(H,102,117)(H,103,113)(H,104,114)(H,105,115)/t58-,59-,60+,61+,62+,63+,64+,65+,66+,77+/m1/s1.

What are the key properties of CID 154988618?

CID 154988618 has a molecular weight of 1657.92 g/mol, XLogP of -0.53, 16 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 154988618 is sourced from PubChem (CID 154988618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).