CID 148709240

C46H62BN13O16S2 — CID 148709240

IUPAC—

SMILES[B]NC(=O)NCCOCCOCCNC(=O)[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O

InChIInChI=1S/C46H62BN13O16S2/c1-46(28-8-12-31(61)13-9-28,29-10-14-32(62)15-11-29)17-16-37(64)52-34(41(68)69)25-39(66)53-35(42(70)71)26-38(65)51-33(40(67)49-18-21-75-23-24-76-22-19-50-43(72)55-47)6-2-3-20-60-27-30(56-59-60)5-4-7-36(63)54-44-57-58-45(77-44)78(48,73)74/h8-15,27,33-35,61-62H,2-7,16-26H2,1H3,(H,49,67)(H,51,65)(H,52,64)(H,53,66)(H,68,69)(H,70,71)(H2,48,73,74)(H2,50,55,72)(H,54,57,63)/t33-,34-,35-/m0/s1

InChIKeyGBFXILNTZDZYPT-IMKBVMFZSA-N

MW1128.02 g/mol

LogP-0.96

Rot. Bonds35

About CID 148709240

CID 148709240 (PubChem CID 148709240) has the molecular formula C46H62BN13O16S2 and a molecular weight of 1128.02 g/mol.

Molecular Properties

Compound Name	CID 148709240
PubChem CID	148709240
Molecular Formula	C46H62BN13O16S2
Molecular Weight	1128.02 g/mol
Exact Mass	1127.40
IUPAC Name	—
SMILES	[B]NC(=O)NCCOCCOCCNC(=O)[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O
InChI	InChI=1S/C46H62BN13O16S2/c1-46(28-8-12-31(61)13-9-28,29-10-14-32(62)15-11-29)17-16-37(64)52-34(41(68)69)25-39(66)53-35(42(70)71)26-38(65)51-33(40(67)49-18-21-75-23-24-76-22-19-50-43(72)55-47)6-2-3-20-60-27-30(56-59-60)5-4-7-36(63)54-44-57-58-45(77-44)78(48,73)74/h8-15,27,33-35,61-62H,2-7,16-26H2,1H3,(H,49,67)(H,51,65)(H,52,64)(H,53,66)(H,68,69)(H,70,71)(H2,48,73,74)(H2,50,55,72)(H,54,57,63)/t33-,34-,35-/m0/s1
InChIKey	GBFXILNTZDZYPT-IMKBVMFZSA-N
XLogP	-0.96
TPSA	436.80 Å²
H-Bond Donors	12
H-Bond Acceptors	20
Rotatable Bonds	35
Heavy Atoms	78
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.02
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 148709240?

The IUPAC name of CID 148709240 (CID 148709240) is not available.

What is the SMILES notation for CID 148709240?

The canonical SMILES for CID 148709240 is [B]NC(=O)NCCOCCOCCNC(=O)[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O.

What is the InChIKey of CID 148709240?

The InChIKey is GBFXILNTZDZYPT-IMKBVMFZSA-N. The full InChI is InChI=1S/C46H62BN13O16S2/c1-46(28-8-12-31(61)13-9-28,29-10-14-32(62)15-11-29)17-16-37(64)52-34(41(68)69)25-39(66)53-35(42(70)71)26-38(65)51-33(40(67)49-18-21-75-23-24-76-22-19-50-43(72)55-47)6-2-3-20-60-27-30(56-59-60)5-4-7-36(63)54-44-57-58-45(77-44)78(48,73)74/h8-15,27,33-35,61-62H,2-7,16-26H2,1H3,(H,49,67)(H,51,65)(H,52,64)(H,53,66)(H,68,69)(H,70,71)(H2,48,73,74)(H2,50,55,72)(H,54,57,63)/t33-,34-,35-/m0/s1.

What are the key properties of CID 148709240?

CID 148709240 has a molecular weight of 1128.02 g/mol, XLogP of -0.96, 35 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 148709240 is sourced from PubChem (CID 148709240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).