(1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid

C33H40N4O7 — CID 59526560

IUPAC(1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid
SMILESCCC(=O)O[C@]1(C(=O)O)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccc(C(=O)NCC(N)=O)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C33H40N4O7/c1-4-27(40)44-33(30(42)43)11-10-23-22-9-8-20-13-24-19(14-31(20,2)28(22)25(38)15-32(23,33)3)16-36-37(24)21-7-5-6-18(12-21)29(41)35-17-26(34)39/h5-7,12-13,16,22-23,25,28,38H,4,8-11,14-15,17H2,1-3H3,(H2,34,39)(H,35,41)(H,42,43)/t22-,23-,25-,28+,31-,32-,33-/m0/s1
InChIKeyCYSVHBHIYCOTQY-UTWSQMHPSA-N
MW604.70 g/mol
LogP3.02
Rot. Bonds7

About (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid

(1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid (PubChem CID 59526560) has the molecular formula C33H40N4O7 and a molecular weight of 604.70 g/mol. Its IUPAC name is (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid
PubChem CID59526560
Molecular FormulaC33H40N4O7
Molecular Weight604.70 g/mol
Exact Mass604.29
IUPAC Name(1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid
SMILESCCC(=O)O[C@]1(C(=O)O)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccc(C(=O)NCC(N)=O)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C33H40N4O7/c1-4-27(40)44-33(30(42)43)11-10-23-22-9-8-20-13-24-19(14-31(20,2)28(22)25(38)15-32(23,33)3)16-36-37(24)21-7-5-6-18(12-21)29(41)35-17-26(34)39/h5-7,12-13,16,22-23,25,28,38H,4,8-11,14-15,17H2,1-3H3,(H2,34,39)(H,35,41)(H,42,43)/t22-,23-,25-,28+,31-,32-,33-/m0/s1
InChIKeyCYSVHBHIYCOTQY-UTWSQMHPSA-N
XLogP3.02
TPSA173.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.70
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid?
The IUPAC name of (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid (CID 59526560) is (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid.
What is the SMILES notation for (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid?
The canonical SMILES for (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid is CCC(=O)O[C@]1(C(=O)O)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccc(C(=O)NCC(N)=O)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.
What is the InChIKey of (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid?
The InChIKey is CYSVHBHIYCOTQY-UTWSQMHPSA-N. The full InChI is InChI=1S/C33H40N4O7/c1-4-27(40)44-33(30(42)43)11-10-23-22-9-8-20-13-24-19(14-31(20,2)28(22)25(38)15-32(23,33)3)16-36-37(24)21-7-5-6-18(12-21)29(41)35-17-26(34)39/h5-7,12-13,16,22-23,25,28,38H,4,8-11,14-15,17H2,1-3H3,(H2,34,39)(H,35,41)(H,42,43)/t22-,23-,25-,28+,31-,32-,33-/m0/s1.
What are the key properties of (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid?
(1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid has a molecular weight of 604.70 g/mol, XLogP of 3.02, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid is sourced from PubChem (CID 59526560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).