(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-(propan-2-ylamino)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione

C31H41N5O4 — CID 167646338

IUPAC(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-(propan-2-ylamino)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione
SMILESCCC(=O)[C@@H]1C[C@@]23C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(NC(C)C)cc(c21)C/C=C/CCCC(=O)N(C)C3
InChIInChI=1S/C31H41N5O4/c1-6-25(38)24-15-31-16-26(31)36(24)28(40)17-35-30-21(11-9-7-8-10-12-27(39)34(5)18-31)13-22(32-19(2)3)14-23(30)29(33-35)20(4)37/h7,9,13-14,19,24,26,32H,6,8,10-12,15-18H2,1-5H3/b9-7+/t24-,26+,31-/m0/s1
InChIKeyNYFFCQGLLNUILB-NQKRMBLRSA-N
MW547.70 g/mol
LogP4.14
Rot. Bonds5

About (1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-(propan-2-ylamino)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione

(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-(propan-2-ylamino)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione (PubChem CID 167646338) has the molecular formula C31H41N5O4 and a molecular weight of 547.70 g/mol. Its IUPAC name is (1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-(propan-2-ylamino)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione.

Molecular Properties

Compound Name(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-(propan-2-ylamino)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione
PubChem CID167646338
Molecular FormulaC31H41N5O4
Molecular Weight547.70 g/mol
Exact Mass547.32
IUPAC Name(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-(propan-2-ylamino)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione
SMILESCCC(=O)[C@@H]1C[C@@]23C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(NC(C)C)cc(c21)C/C=C/CCCC(=O)N(C)C3
InChIInChI=1S/C31H41N5O4/c1-6-25(38)24-15-31-16-26(31)36(24)28(40)17-35-30-21(11-9-7-8-10-12-27(39)34(5)18-31)13-22(32-19(2)3)14-23(30)29(33-35)20(4)37/h7,9,13-14,19,24,26,32H,6,8,10-12,15-18H2,1-5H3/b9-7+/t24-,26+,31-/m0/s1
InChIKeyNYFFCQGLLNUILB-NQKRMBLRSA-N
XLogP4.14
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.70
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-(propan-2-ylamino)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-(propan-2-ylamino)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione?
The IUPAC name of (1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-(propan-2-ylamino)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione (CID 167646338) is (1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-(propan-2-ylamino)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione.
What is the SMILES notation for (1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-(propan-2-ylamino)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione?
The canonical SMILES for (1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-(propan-2-ylamino)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione is CCC(=O)[C@@H]1C[C@@]23C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(NC(C)C)cc(c21)C/C=C/CCCC(=O)N(C)C3.
What is the InChIKey of (1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-(propan-2-ylamino)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione?
The InChIKey is NYFFCQGLLNUILB-NQKRMBLRSA-N. The full InChI is InChI=1S/C31H41N5O4/c1-6-25(38)24-15-31-16-26(31)36(24)28(40)17-35-30-21(11-9-7-8-10-12-27(39)34(5)18-31)13-22(32-19(2)3)14-23(30)29(33-35)20(4)37/h7,9,13-14,19,24,26,32H,6,8,10-12,15-18H2,1-5H3/b9-7+/t24-,26+,31-/m0/s1.
What are the key properties of (1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-(propan-2-ylamino)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione?
(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-(propan-2-ylamino)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione has a molecular weight of 547.70 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-(propan-2-ylamino)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione is sourced from PubChem (CID 167646338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).