CID 165092177

C124H176B2N14O29S4 — CID 165092177

IUPAC—

SMILESCCCC(=O)OCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)CNC(=O)OCCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@@H](CC(=O)[C@@H](CC(=O)CCCCCCNC)Cc2ccccc2)Cc2ccccc2)C(=O)O)cs1)C(C)C.CNCCCCCCC(=O)NC(Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)NC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)CC(CS)C(=O)O.[B].[B]

InChIInChI=1S/C86H123N9O20S3.C38H53N5O9S.2B/c1-10-24-79(105)114-53-95(84(109)67(55(5)11-2)46-75(101)71-30-21-23-36-94(71)9)72(54(3)4)48-77(115-57(7)96)83-93-70(52-116-83)82(108)91-64(42-60-31-33-65(97)34-32-60)39-56(6)76(102)50-90-86(112)113-37-38-117-118-51-63(85(110)111)45-74(100)69(47-78(103)104)92-81(107)68(87)49-89-80(106)62(41-59-27-18-15-19-28-59)44-73(99)61(40-58-25-16-14-17-26-58)43-66(98)29-20-12-13-22-35-88-8;1-40-17-11-3-2-10-16-34(46)42-30(19-26-14-8-5-9-15-26)32(44)20-27(18-25-12-6-4-7-13-25)36(49)41-23-29(39)37(50)43-31(22-35(47)48)33(45)21-28(24-53)38(51)52;;/h14-19,25-28,31-34,52,54-56,61-64,67-69,71-72,77,88,97H,10-13,20-24,29-30,35-51,53,87H2,1-9H3,(H,89,106)(H,90,112)(H,91,108)(H,92,107)(H,103,104)(H,110,111);4-9,12-15,27-31,40,53H,2-3,10-11,16-24,39H2,1H3,(H,41,49)(H,42,46)(H,43,50)(H,47,48)(H,51,52);;/t55?,56-,61+,62+,63-,64+,67-,68-,69-,71+,72+,77-;27?,28?,29-,30?,31-;;/m00../s1

InChIKeyVGVODDQJIMCMEO-LBRQCRAYSA-N

MW2476.73 g/mol

LogP10.95

Rot. Bonds85

About CID 165092177

CID 165092177 (PubChem CID 165092177) has the molecular formula C124H176B2N14O29S4 and a molecular weight of 2476.73 g/mol.

Molecular Properties

Compound Name	CID 165092177
PubChem CID	165092177
Molecular Formula	C124H176B2N14O29S4
Molecular Weight	2476.73 g/mol
Exact Mass	2475.18
IUPAC Name	—
SMILES	CCCC(=O)OCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)CNC(=O)OCCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@@H](CC(=O)[C@@H](CC(=O)CCCCCCNC)Cc2ccccc2)Cc2ccccc2)C(=O)O)cs1)C(C)C.CNCCCCCCC(=O)NC(Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)NC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)CC(CS)C(=O)O.[B].[B]
InChI	InChI=1S/C86H123N9O20S3.C38H53N5O9S.2B/c1-10-24-79(105)114-53-95(84(109)67(55(5)11-2)46-75(101)71-30-21-23-36-94(71)9)72(54(3)4)48-77(115-57(7)96)83-93-70(52-116-83)82(108)91-64(42-60-31-33-65(97)34-32-60)39-56(6)76(102)50-90-86(112)113-37-38-117-118-51-63(85(110)111)45-74(100)69(47-78(103)104)92-81(107)68(87)49-89-80(106)62(41-59-27-18-15-19-28-59)44-73(99)61(40-58-25-16-14-17-26-58)43-66(98)29-20-12-13-22-35-88-8;1-40-17-11-3-2-10-16-34(46)42-30(19-26-14-8-5-9-15-26)32(44)20-27(18-25-12-6-4-7-13-25)36(49)41-23-29(39)37(50)43-31(22-35(47)48)33(45)21-28(24-53)38(51)52;;/h14-19,25-28,31-34,52,54-56,61-64,67-69,71-72,77,88,97H,10-13,20-24,29-30,35-51,53,87H2,1-9H3,(H,89,106)(H,90,112)(H,91,108)(H,92,107)(H,103,104)(H,110,111);4-9,12-15,27-31,40,53H,2-3,10-11,16-24,39H2,1H3,(H,41,49)(H,42,46)(H,43,50)(H,47,48)(H,51,52);;/t55?,56-,61+,62+,63-,64+,67-,68-,69-,71+,72+,77-;27?,28?,29-,30?,31-;;/m00../s1
InChIKey	VGVODDQJIMCMEO-LBRQCRAYSA-N
XLogP	10.95
TPSA	666.99 Å²
H-Bond Donors	17
H-Bond Acceptors	35
Rotatable Bonds	85
Heavy Atoms	173
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2476.73
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 165092177?

The IUPAC name of CID 165092177 (CID 165092177) is not available.

What is the SMILES notation for CID 165092177?

The canonical SMILES for CID 165092177 is CCCC(=O)OCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)CNC(=O)OCCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@@H](CC(=O)[C@@H](CC(=O)CCCCCCNC)Cc2ccccc2)Cc2ccccc2)C(=O)O)cs1)C(C)C.CNCCCCCCC(=O)NC(Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)NC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)CC(CS)C(=O)O.[B].[B].

What is the InChIKey of CID 165092177?

The InChIKey is VGVODDQJIMCMEO-LBRQCRAYSA-N. The full InChI is InChI=1S/C86H123N9O20S3.C38H53N5O9S.2B/c1-10-24-79(105)114-53-95(84(109)67(55(5)11-2)46-75(101)71-30-21-23-36-94(71)9)72(54(3)4)48-77(115-57(7)96)83-93-70(52-116-83)82(108)91-64(42-60-31-33-65(97)34-32-60)39-56(6)76(102)50-90-86(112)113-37-38-117-118-51-63(85(110)111)45-74(100)69(47-78(103)104)92-81(107)68(87)49-89-80(106)62(41-59-27-18-15-19-28-59)44-73(99)61(40-58-25-16-14-17-26-58)43-66(98)29-20-12-13-22-35-88-8;1-40-17-11-3-2-10-16-34(46)42-30(19-26-14-8-5-9-15-26)32(44)20-27(18-25-12-6-4-7-13-25)36(49)41-23-29(39)37(50)43-31(22-35(47)48)33(45)21-28(24-53)38(51)52;;/h14-19,25-28,31-34,52,54-56,61-64,67-69,71-72,77,88,97H,10-13,20-24,29-30,35-51,53,87H2,1-9H3,(H,89,106)(H,90,112)(H,91,108)(H,92,107)(H,103,104)(H,110,111);4-9,12-15,27-31,40,53H,2-3,10-11,16-24,39H2,1H3,(H,41,49)(H,42,46)(H,43,50)(H,47,48)(H,51,52);;/t55?,56-,61+,62+,63-,64+,67-,68-,69-,71+,72+,77-;27?,28?,29-,30?,31-;;/m00../s1.

What are the key properties of CID 165092177?

CID 165092177 has a molecular weight of 2476.73 g/mol, XLogP of 10.95, 85 rotatable bonds, 17 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165092177 is sourced from PubChem (CID 165092177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).