(16S,19R)-11-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione

C37H46N10O7 — CID 131898712

IUPAC(16S,19R)-11-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione
SMILESCOc1cc2ccc1OCCn1cc(nn1)CCN(C(=O)c1cc(C(C)C)nc(N)n1)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc1ccccc1)NC2=O
InChIInChI=1S/C37H46N10O7/c1-22(2)27-20-29(42-37(38)41-27)36(52)46-14-12-26-21-47(45-44-26)16-17-54-30-11-10-25(19-31(30)53-4)33(49)40-28(18-24-8-6-5-7-9-24)34(50)43-32(23(3)48)35(51)39-13-15-46/h5-11,19-23,28,32,48H,12-18H2,1-4H3,(H,39,51)(H,40,49)(H,43,50)(H2,38,41,42)/t23-,28-,32+/m1/s1
InChIKeyLRDYPFLBIQFBDV-PLAZNGEXSA-N
MW742.84 g/mol
LogP0.88
Rot. Bonds6

About (16S,19R)-11-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione

(16S,19R)-11-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione (PubChem CID 131898712) has the molecular formula C37H46N10O7 and a molecular weight of 742.84 g/mol. Its IUPAC name is (16S,19R)-11-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione.

Molecular Properties

Compound Name(16S,19R)-11-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione
PubChem CID131898712
Molecular FormulaC37H46N10O7
Molecular Weight742.84 g/mol
Exact Mass742.36
IUPAC Name(16S,19R)-11-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione
SMILESCOc1cc2ccc1OCCn1cc(nn1)CCN(C(=O)c1cc(C(C)C)nc(N)n1)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc1ccccc1)NC2=O
InChIInChI=1S/C37H46N10O7/c1-22(2)27-20-29(42-37(38)41-27)36(52)46-14-12-26-21-47(45-44-26)16-17-54-30-11-10-25(19-31(30)53-4)33(49)40-28(18-24-8-6-5-7-9-24)34(50)43-32(23(3)48)35(51)39-13-15-46/h5-11,19-23,28,32,48H,12-18H2,1-4H3,(H,39,51)(H,40,49)(H,43,50)(H2,38,41,42)/t23-,28-,32+/m1/s1
InChIKeyLRDYPFLBIQFBDV-PLAZNGEXSA-N
XLogP0.88
TPSA228.81 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.84
LogP ≤ 50.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (16S,19R)-11-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S,19R)-11-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione?
The IUPAC name of (16S,19R)-11-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione (CID 131898712) is (16S,19R)-11-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione.
What is the SMILES notation for (16S,19R)-11-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione?
The canonical SMILES for (16S,19R)-11-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione is COc1cc2ccc1OCCn1cc(nn1)CCN(C(=O)c1cc(C(C)C)nc(N)n1)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc1ccccc1)NC2=O.
What is the InChIKey of (16S,19R)-11-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione?
The InChIKey is LRDYPFLBIQFBDV-PLAZNGEXSA-N. The full InChI is InChI=1S/C37H46N10O7/c1-22(2)27-20-29(42-37(38)41-27)36(52)46-14-12-26-21-47(45-44-26)16-17-54-30-11-10-25(19-31(30)53-4)33(49)40-28(18-24-8-6-5-7-9-24)34(50)43-32(23(3)48)35(51)39-13-15-46/h5-11,19-23,28,32,48H,12-18H2,1-4H3,(H,39,51)(H,40,49)(H,43,50)(H2,38,41,42)/t23-,28-,32+/m1/s1.
What are the key properties of (16S,19R)-11-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione?
(16S,19R)-11-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione has a molecular weight of 742.84 g/mol, XLogP of 0.88, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,19R)-11-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione is sourced from PubChem (CID 131898712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).