CID 171042989

C21H27N5NaO9S2 — CID 171042989

IUPAC—
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O.O.[Na]
InChIInChI=1S/C21H25N5O8S2.Na.H2O/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34;;/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30);;1H2/t12-,13-,14+,17-;;/m1../s1
InChIKeyYMKWNBCJJHSEEL-SYNJJEHYSA-N
MW580.60 g/mol
LogP-1.44
Rot. Bonds6

About CID 171042989

CID 171042989 (PubChem CID 171042989) has the molecular formula C21H27N5NaO9S2 and a molecular weight of 580.60 g/mol.

Molecular Properties

Compound NameCID 171042989
PubChem CID171042989
Molecular FormulaC21H27N5NaO9S2
Molecular Weight580.60 g/mol
Exact Mass580.11
IUPAC Name—
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O.O.[Na]
InChIInChI=1S/C21H25N5O8S2.Na.H2O/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34;;/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30);;1H2/t12-,13-,14+,17-;;/m1../s1
InChIKeyYMKWNBCJJHSEEL-SYNJJEHYSA-N
XLogP-1.44
TPSA205.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.60
LogP ≤ 5-1.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of CID 171042989?
The IUPAC name of CID 171042989 (CID 171042989) is not available.
What is the SMILES notation for CID 171042989?
The canonical SMILES for CID 171042989 is CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O.O.[Na].
What is the InChIKey of CID 171042989?
The InChIKey is YMKWNBCJJHSEEL-SYNJJEHYSA-N. The full InChI is InChI=1S/C21H25N5O8S2.Na.H2O/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34;;/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30);;1H2/t12-,13-,14+,17-;;/m1../s1.
What are the key properties of CID 171042989?
CID 171042989 has a molecular weight of 580.60 g/mol, XLogP of -1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171042989 is sourced from PubChem (CID 171042989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).